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PubMed code 1578481

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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


(RAT)
BDBM50406725
PNG
(CHEMBL1790198)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[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](CCCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C45H71N13O12S2/c1-5-23(2)35-42(68)53-27(15-16-32(47)60)38(64)54-29(20-33(48)61)39(65)56-30(44(70)58-18-8-10-31(58)41(67)52-26(9-6-7-17-46)37(63)51-21-34(49)62)22-71-72-45(3,4)36(50)43(69)55-28(40(66)57-35)19-24-11-13-25(59)14-12-24/h11-14,23,26-31,35-36,59H,5-10,15-22,46,50H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,51,63)(H,52,67)(H,53,68)(H,54,64)(H,55,69)(H,56,65)(H,57,66)/t23-,26+,27-,28-,29+,30+,31-,35+,36+/m1/s1
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PC sid
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PubMed
n/an/an/a 16.6n/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
In vitro Oxytocin receptor antagonistic activity against rat uterine strips


Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50406729
PNG
(CHEMBL1790200)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@@H](NC(=O)[C@H]3CCCN3C2=O)C(=O)NCC(N)=O)NC1=O
Show InChI InChI=1S/C45H68N12O12S2/c1-5-23(2)35-42(67)52-27-15-16-34(61)49-17-7-6-9-26(37(62)50-21-33(47)60)51-41(66)31-10-8-18-57(31)44(69)30(55-39(64)29(20-32(46)59)53-38(27)63)22-70-71-45(3,4)36(48)43(68)54-28(40(65)56-35)19-24-11-13-25(58)14-12-24/h11-14,23,26-31,35-36,58H,5-10,15-22,48H2,1-4H3,(H2,46,59)(H2,47,60)(H,49,61)(H,50,62)(H,51,66)(H,52,67)(H,53,63)(H,54,68)(H,55,64)(H,56,65)/t23-,26-,27-,28-,29-,30+,31-,35+,36+/m1/s1
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n/an/an/a 1.82n/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
In vitro Oxytocin receptor antagonistic activity against rat uterine strips


Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50406727
PNG
(CHEMBL1790201)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@@H](NC(=O)[C@H]3CCCN3C2=O)C(=O)NCC(N)=O)NC1=O
Show InChI InChI=1S/C43H63N11O12S2/c1-3-23(2)36-42(65)50-27-13-14-34(58)46-16-5-4-7-26(37(60)47-21-33(45)57)49-41(64)31-8-6-17-54(31)43(66)30(52-39(62)29(20-32(44)56)51-38(27)61)22-68-67-18-15-35(59)48-28(40(63)53-36)19-24-9-11-25(55)12-10-24/h9-12,23,26-31,36,55H,3-8,13-22H2,1-2H3,(H2,44,56)(H2,45,57)(H,46,58)(H,47,60)(H,48,59)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30+,31-,36+/m1/s1
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n/an/an/a 6.31n/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
In vitro Oxytocin receptor antagonistic activity against rat uterine strips


Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50406728
PNG
(CHEMBL1790202)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C45H70N12O13S2/c1-5-23(2)35-42(68)52-27(15-16-34(61)62)38(64)53-29(20-32(47)59)39(65)55-30(44(70)57-18-8-10-31(57)41(67)51-26(9-6-7-17-46)37(63)50-21-33(48)60)22-71-72-45(3,4)36(49)43(69)54-28(40(66)56-35)19-24-11-13-25(58)14-12-24/h11-14,23,26-31,35-36,58H,5-10,15-22,46,49H2,1-4H3,(H2,47,59)(H2,48,60)(H,50,63)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,55,65)(H,56,66)(H,61,62)/t23-,26+,27-,28-,29+,30+,31-,35+,36+/m1/s1
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n/an/an/a 1.58E+3n/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
In vitro Oxytocin receptor antagonistic activity against rat uterine strips


Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50406726
PNG
(CHEMBL1790192)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[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/C45H70N12O12S2/c1-7-23(4)35-42(67)51-26(14-15-32(46)59)38(63)52-29(19-33(47)60)39(64)55-30(44(69)57-16-8-9-31(57)41(66)53-27(17-22(2)3)37(62)50-20-34(48)61)21-70-71-45(5,6)36(49)43(68)54-28(40(65)56-35)18-24-10-12-25(58)13-11-24/h10-13,22-23,26-31,35-36,58H,7-9,14-21,49H2,1-6H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,50,62)(H,51,67)(H,52,63)(H,53,66)(H,54,68)(H,55,64)(H,56,65)/t23-,26-,27+,28-,29+,30+,31-,35+,36+/m1/s1
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n/an/an/a 138n/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
In vitro Oxytocin receptor antagonistic activity against rat uterine strips


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%