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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 = 'BDBM50044779'   
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))
BDBM50044779
PNG
(CHEMBL3353936)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)OC)cc1
Show InChI InChI=1S/C47H73N11O13S/c1-7-26(5)40-46(68)53-30(15-16-36(48)59)42(64)54-33(21-37(49)60)43(65)56-34(24-72-17-9-10-39(62)52-32(44(66)57-40)19-27-11-13-28(14-12-27)71-8-2)47(69)58-23-29(70-6)20-35(58)45(67)55-31(18-25(3)4)41(63)51-22-38(50)61/h11-14,25-26,29-35,40H,7-10,15-24H2,1-6H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)/t26-,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 55n/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))
BDBM50044779
PNG
(CHEMBL3353936)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)OC)cc1
Show InChI InChI=1S/C47H73N11O13S/c1-7-26(5)40-46(68)53-30(15-16-36(48)59)42(64)54-33(21-37(49)60)43(65)56-34(24-72-17-9-10-39(62)52-32(44(66)57-40)19-27-11-13-28(14-12-27)71-8-2)47(69)58-23-29(70-6)20-35(58)45(67)55-31(18-25(3)4)41(63)51-22-38(50)61/h11-14,25-26,29-35,40H,7-10,15-24H2,1-6H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)/t26-,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>100n/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