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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Oxytocin receptor' and Ligand = 'BDBM50179992'   
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
Oxytocin receptor


(HEK293)
BDBM50179992
PNG
(CHEMBL3814395)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-43(67)50-26(13-14-33(45)58)38(62)52-29(18-34(46)59)39(63)54-31(44(68)56-15-7-8-32(56)42(66)53-27(16-22(2)3)37(61)49-19-35(47)60)21-70-69-20-30(48-5)41(65)51-28(40(64)55-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,48,57H,6-8,13-21H2,1-5H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,49,61)(H,50,67)(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50179992
PNG
(CHEMBL3814395)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-43(67)50-26(13-14-33(45)58)38(62)52-29(18-34(46)59)39(63)54-31(44(68)56-15-7-8-32(56)42(66)53-27(16-22(2)3)37(61)49-19-35(47)60)21-70-69-20-30(48-5)41(65)51-28(40(64)55-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,48,57H,6-8,13-21H2,1-5H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,49,61)(H,50,67)(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 4.80n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 d...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair