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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Vasopressin V1a receptor' and Ligand = 'BDBM50044687'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044687
PNG
(CHEMBL3354593)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C49H71N11O11S/c1-6-30(5)43-48(70)56-33(15-16-38(50)61)45(67)58-37(24-39(51)62)46(68)57-34(17-19-72-20-18-41(64)54-36(47(69)59-43)23-31-12-8-7-9-13-31)49(71)60(26-32-14-10-11-29(4)22-32)27-42(65)55-35(21-28(2)3)44(66)53-25-40(52)63/h7-14,22,28,30,33-37,43H,6,15-21,23-27H2,1-5H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t30-,33-,34-,35-,36-,37-,43-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044687
PNG
(CHEMBL3354593)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C49H71N11O11S/c1-6-30(5)43-48(70)56-33(15-16-38(50)61)45(67)58-37(24-39(51)62)46(68)57-34(17-19-72-20-18-41(64)54-36(47(69)59-43)23-31-12-8-7-9-13-31)49(71)60(26-32-14-10-11-29(4)22-32)27-42(65)55-35(21-28(2)3)44(66)53-25-40(52)63/h7-14,22,28,30,33-37,43H,6,15-21,23-27H2,1-5H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t30-,33-,34-,35-,36-,37-,43-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair