Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50009739 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Oxytocin receptor
(RAT) | BDBM50056796
(CHEMBL435716 | DEAMINOOXYTOCIN)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)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30+,31-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against oxytocin receptor |
J Med Chem 43: 1448-55 (2000)
BindingDB Entry DOI: 10.7270/Q22V2FCX |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM50087282
(2N-(1-carbamoylmethylcarbamoyl-3-methylbutyl)-5-(t...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SS[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1C(CCC1C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C48H75N11O12S2/c1-10-25(4)38-44(70)54-28(15-18-34(49)61)40(66)55-31(21-35(50)62)42(68)58-45(72-73-48(8,9)22-37(64)53-30(41(67)57-38)20-26-11-13-27(60)14-12-26)46(71)59-32(16-17-33(59)47(5,6)7)43(69)56-29(19-24(2)3)39(65)52-23-36(51)63/h11-14,24-25,28-33,38,45,60H,10,15-23H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,64)(H,54,70)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t25-,28-,29-,30-,31-,32?,33?,38-,45-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against oxytocin receptor |
J Med Chem 43: 1448-55 (2000)
BindingDB Entry DOI: 10.7270/Q22V2FCX |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM50087278
(2N-(1-carbamoylmethylcarbamoyl-3-methylbutyl)-5-(t...)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)N1C(CCC1C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C47H73N11O12S2/c1-8-25(4)39-45(69)53-28(13-16-35(48)60)41(65)54-31(21-36(49)61)42(66)56-32(23-72-71-18-17-38(63)52-30(43(67)57-39)20-26-9-11-27(59)12-10-26)46(70)58-33(14-15-34(58)47(5,6)7)44(68)55-29(19-24(2)3)40(64)51-22-37(50)62/h9-12,24-25,28-34,39,59H,8,13-23H2,1-7H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,63)(H,53,69)(H,54,65)(H,55,68)(H,56,66)(H,57,67)/t25-,28-,29-,30-,31-,32-,33?,34?,39-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against oxytocin receptor |
J Med Chem 43: 1448-55 (2000)
BindingDB Entry DOI: 10.7270/Q22V2FCX |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM50087280
(2N-(1-carbamoylmethylcarbamoyl-3-methylbutyl)-1-[1...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SS[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C44H67N11O12S2/c1-7-23(4)35-41(66)50-26(14-15-31(45)57)37(62)51-29(19-32(46)58)39(64)54-42(43(67)55-16-8-9-30(55)40(65)52-27(17-22(2)3)36(61)48-21-33(47)59)68-69-44(5,6)20-34(60)49-28(38(63)53-35)18-24-10-12-25(56)13-11-24/h10-13,22-23,26-30,35,42,56H,7-9,14-21H2,1-6H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30?,35-,42-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against oxytocin receptor |
J Med Chem 43: 1448-55 (2000)
BindingDB Entry DOI: 10.7270/Q22V2FCX |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM50087281
(2N-(1-carbamoylmethylcarbamoyl-3-methylbutyl)-1-[6...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1[C@@H](CC[C@@H]1C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C47H74N12O12S2/c1-8-24(4)38-45(70)53-28(13-16-35(49)61)41(66)55-31(19-36(50)62)42(67)57-32(22-73-72-21-27(48)39(64)54-30(43(68)58-38)18-25-9-11-26(60)12-10-25)46(71)59-33(14-15-34(59)47(5,6)7)44(69)56-29(17-23(2)3)40(65)52-20-37(51)63/h9-12,23-24,27-34,38,60H,8,13-22,48H2,1-7H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,70)(H,54,64)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t24-,27+,28-,29-,30-,31-,32-,33-,34+,38-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.43E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against oxytocin receptor |
J Med Chem 43: 1448-55 (2000)
BindingDB Entry DOI: 10.7270/Q22V2FCX |
More data for this
Ligand-Target Pair | |
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