BDBM50318701 CHEMBL1083659::MK-4305::[(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone

SMILES Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5

InChI Key InChIKey=JYTNQNCOQXFQPK-UHFFFAOYSA-N

Data  13 KI  11 IC50

PDB links: 4 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50318701   

TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 138nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/12/2025
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 56nMAssay Description:Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/9/2015
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 199nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/12/2025
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 50nMAssay Description:Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/9/2015
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 0.400nMAssay Description:Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/4/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 56nMAssay Description:Antagonist activity at OX2R (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2017
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 50nMAssay Description:Antagonist activity at OX1R (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2017
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 199nMAssay Description:Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/31/2019
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 138nMAssay Description:Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/31/2019
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 56nMAssay Description:Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataIC50: 50nMAssay Description:Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.350nMAssay Description:Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.398nMAssay Description:Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.400nMAssay Description:Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/9/2015
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.400nMAssay Description:Binding affinity to orexin receptor 2 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.550nMAssay Description:Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.550nMAssay Description:Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expre...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.600nMAssay Description:Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/9/2015
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.600nMAssay Description:Binding affinity to orexin receptor 1 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  0.794nMAssay Description:Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Mouse)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  1.70nMAssay Description:Antagonist activity at mouse OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  3.10nMAssay Description:Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/28/2022
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Mouse)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  8.70nMAssay Description:Antagonist activity at mouse OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Children's Hospital Affiliated to Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM50318701([(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,...)
Affinity DataKi:  12nMAssay Description:Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/10/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)