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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 = 'BDBM50044749'   
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))
BDBM50044749
PNG
(CHEMBL3354572)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC1CCCO1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C45H69N11O13S2/c1-5-25(4)39-44(67)52-29(12-13-34(46)58)41(64)53-32(19-35(47)59)42(65)54-33(23-71-70-16-14-37(61)50-31(43(66)55-39)18-26-8-10-27(57)11-9-26)45(68)56(21-28-7-6-15-69-28)22-38(62)51-30(17-24(2)3)40(63)49-20-36(48)60/h8-11,24-25,28-33,39,57H,5-7,12-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,28?,29-,30-,31-,32-,33-,39-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+3n/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))
BDBM50044749
PNG
(CHEMBL3354572)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC1CCCO1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C45H69N11O13S2/c1-5-25(4)39-44(67)52-29(12-13-34(46)58)41(64)53-32(19-35(47)59)42(65)54-33(23-71-70-16-14-37(61)50-31(43(66)55-39)18-26-8-10-27(57)11-9-26)45(68)56(21-28-7-6-15-69-28)22-38(62)51-30(17-24(2)3)40(63)49-20-36(48)60/h8-11,24-25,28-33,39,57H,5-7,12-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,28?,29-,30-,31-,32-,33-,39-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
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