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BDBM50135418 3-((S)-5-{4-[(Biphenyl-2-carbonyl)-amino]-benzoyl}-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-2-yl)-propionic acid::CHEMBL128688

SMILES: OC(=O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1

InChI Key: InChIKey=BVJZPAJDRJEDNQ-VWLOTQADSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50135418   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50135418
PNG
(3-((S)-5-{4-[(Biphenyl-2-carbonyl)-amino]-benzoyl}...)
Show SMILES OC(=O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
Show InChI InChI=1S/C32H28N2O4S/c35-30(36)19-18-25-20-21-34(28-12-6-7-13-29(28)39-25)32(38)23-14-16-24(17-15-23)33-31(37)27-11-5-4-10-26(27)22-8-2-1-3-9-22/h1-17,25H,18-21H2,(H,33,37)(H,35,36)/t25-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-arginine vasopressin in cloned human V1a receptor


Bioorg Med Chem Lett 13: 4031-4 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.051
BindingDB Entry DOI: 10.7270/Q23T9GM3
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50135418
PNG
(3-((S)-5-{4-[(Biphenyl-2-carbonyl)-amino]-benzoyl}...)
Show SMILES OC(=O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
Show InChI InChI=1S/C32H28N2O4S/c35-30(36)19-18-25-20-21-34(28-12-6-7-13-29(28)39-25)32(38)23-14-16-24(17-15-23)33-31(37)27-11-5-4-10-26(27)22-8-2-1-3-9-22/h1-17,25H,18-21H2,(H,33,37)(H,35,36)/t25-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.01E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells


Bioorg Med Chem Lett 13: 4031-4 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.051
BindingDB Entry DOI: 10.7270/Q23T9GM3
More data for this
Ligand-Target Pair
Vasopressin receptor


(Homo sapiens (Human))
BDBM50135418
PNG
(3-((S)-5-{4-[(Biphenyl-2-carbonyl)-amino]-benzoyl}...)
Show SMILES OC(=O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
Show InChI InChI=1S/C32H28N2O4S/c35-30(36)19-18-25-20-21-34(28-12-6-7-13-29(28)39-25)32(38)23-14-16-24(17-15-23)33-31(37)27-11-5-4-10-26(27)22-8-2-1-3-9-22/h1-17,25H,18-21H2,(H,33,37)(H,35,36)/t25-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells


Bioorg Med Chem Lett 13: 4031-4 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.051
BindingDB Entry DOI: 10.7270/Q23T9GM3
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50135418
PNG
(3-((S)-5-{4-[(Biphenyl-2-carbonyl)-amino]-benzoyl}...)
Show SMILES OC(=O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
Show InChI InChI=1S/C32H28N2O4S/c35-30(36)19-18-25-20-21-34(28-12-6-7-13-29(28)39-25)32(38)23-14-16-24(17-15-23)33-31(37)27-11-5-4-10-26(27)22-8-2-1-3-9-22/h1-17,25H,18-21H2,(H,33,37)(H,35,36)/t25-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Ability to displace [3H]-arginine vasopressin in cloned human V2 receptor


Bioorg Med Chem Lett 13: 4031-4 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.051
BindingDB Entry DOI: 10.7270/Q23T9GM3
More data for this
Ligand-Target Pair