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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Oxytocin receptor' and Ligand = 'BDBM50332720'   
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)
BDBM50332720
PNG
((S)-1-((4R,7S,10S,13S,16S,19R)-4-amino-16-(2-amino...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[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)NCC(N)=O
Show InChI InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)19-66-67-20-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.290n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50332720
PNG
((S)-1-((4R,7S,10S,13S,16S,19R)-4-amino-16-(2-amino...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[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)NCC(N)=O
Show InChI InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)19-66-67-20-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.60n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair