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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Oxytocin receptor' and Ligand = 'BDBM50180154'   
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)
BDBM50180154
PNG
(CHEMBL3814617)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=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)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)43(67)55(5)32(18-34(47)59)41(65)53-30(21-70-69-20-26(45)37(61)51-29(39(63)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-31(56)40(64)52-28(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,64)(H,53,65)(H,54,63)/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
31n/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)
BDBM50180154
PNG
(CHEMBL3814617)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=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)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)43(67)55(5)32(18-34(47)59)41(65)53-30(21-70-69-20-26(45)37(61)51-29(39(63)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-31(56)40(64)52-28(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,64)(H,53,65)(H,54,63)/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 26n/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