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Compile Data Set for Download or QSAR

Found 453 hits with Last Name = 'liddle' and Initial = 'j'   
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)
BDBM50384817
PNG
(CHEMBL2037514)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H38N4O4/c1-4-20(5-2)26-28(35)32-25(24-16-21-8-6-7-9-22(21)17-24)29(36)34(26)27(23-11-10-19(3)31-18-23)30(37)33-12-14-38-15-13-33/h6-11,18,20,24-27H,4-5,12-17H2,1-3H3,(H,32,35)/t25-,26-,27-/m1/s1
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0.0251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384800
PNG
(CHEMBL2037517)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C31H40N4O4/c1-5-21(6-2)27-29(36)33-26(24-17-22-9-7-8-10-23(22)18-24)30(37)35(27)28(25-12-11-19(3)32-20(25)4)31(38)34-13-15-39-16-14-34/h7-12,21,24,26-28H,5-6,13-18H2,1-4H3,(H,33,36)/t26-,27-,28-/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384816
PNG
(CHEMBL2037516)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c1-7-19(8-2)25-27(34)31-24(22-15-20-11-9-10-12-21(20)16-22)28(35)33(25)26(29(36)32(5)6)23-14-13-17(3)30-18(23)4/h9-14,19,22,24-26H,7-8,15-16H2,1-6H3,(H,31,34)/t24-,25-,26-/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384823
PNG
(CHEMBL2037507)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2cnc(C)cc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H36N4O3/c1-7-16(2)24-26(33)30-23(21-13-19-10-8-9-11-20(19)14-21)27(34)32(24)25(28(35)31(5)6)22-15-29-18(4)12-17(22)3/h8-12,15-16,21,23-25H,7,13-14H2,1-6H3,(H,30,33)/t16-,23+,24+,25+/m0/s1
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0.0398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384822
PNG
(CHEMBL2037508)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2cnc(C)cc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-15-21-8-6-7-9-22(21)16-23)29(36)34(26)27(24-17-31-20(4)14-19(24)3)30(37)33-10-12-38-13-11-33/h6-9,14,17-18,23,25-27H,5,10-13,15-16H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384837
PNG
(CHEMBL2037515)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)NC)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H36N4O3/c1-6-18(7-2)24-27(34)31-23(21-14-19-10-8-9-11-20(19)15-21)28(35)32(24)25(26(33)29-5)22-13-12-16(3)30-17(22)4/h8-13,18,21,23-25H,6-7,14-15H2,1-5H3,(H,29,33)(H,31,34)/t23-,24-,25-/m1/s1
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384818
PNG
(CHEMBL2037513)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H36N4O3/c1-6-18(7-2)24-26(33)30-23(22-14-19-10-8-9-11-20(19)15-22)27(34)32(24)25(28(35)31(4)5)21-13-12-17(3)29-16-21/h8-13,16,18,22-25H,6-7,14-15H2,1-5H3,(H,30,33)/t23-,24-,25-/m1/s1
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384815
PNG
(CHEMBL2037496)
Show SMILES CN(C)C(=O)[C@H](N1[C@H](CC(C)(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)c1ccc(C)nc1
Show InChI InChI=1S/C28H36N4O3/c1-17-11-12-20(16-29-17)24(27(35)31(5)6)32-22(15-28(2,3)4)25(33)30-23(26(32)34)21-13-18-9-7-8-10-19(18)14-21/h7-12,16,21-24H,13-15H2,1-6H3,(H,30,33)/t22-,23-,24-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384824
PNG
(CHEMBL2037506)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)NC)c2cnc(C)cc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-6-15(2)23-26(33)30-22(20-12-18-9-7-8-10-19(18)13-20)27(34)31(23)24(25(32)28-5)21-14-29-17(4)11-16(21)3/h7-11,14-15,20,22-24H,6,12-13H2,1-5H3,(H,28,32)(H,30,33)/t15-,22+,23+,24+/m0/s1
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384838
PNG
(CHEMBL2037510)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H36N4O3/c1-7-16(2)24-26(33)30-23(21-14-19-10-8-9-11-20(19)15-21)27(34)32(24)25(28(35)31(5)6)22-13-12-17(3)29-18(22)4/h8-13,16,21,23-25H,7,14-15H2,1-6H3,(H,30,33)/t16-,23+,24+,25+/m0/s1
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384834
PNG
(CHEMBL2037497)
Show SMILES Cc1ccc(cn1)[C@@H](N1[C@H](CC(C)(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C30H38N4O4/c1-19-9-10-22(18-31-19)26(29(37)33-11-13-38-14-12-33)34-24(17-30(2,3)4)27(35)32-25(28(34)36)23-15-20-7-5-6-8-21(20)16-23/h5-10,18,23-26H,11-17H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384819
PNG
(CHEMBL2037512)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)NC)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-5-17(6-2)23-26(33)30-22(21-13-18-9-7-8-10-19(18)14-21)27(34)31(23)24(25(32)28-4)20-12-11-16(3)29-15-20/h7-12,15,17,21-24H,5-6,13-14H2,1-4H3,(H,28,32)(H,30,33)/t22-,23-,24-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384820
PNG
(EPELSIBAN | GSK557296B)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384803
PNG
(CHEMBL2037501)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H36N4O4/c1-4-18(2)25-27(34)31-24(23-15-20-7-5-6-8-21(20)16-23)28(35)33(25)26(22-10-9-19(3)30-17-22)29(36)32-11-13-37-14-12-32/h5-10,17-18,23-26H,4,11-16H2,1-3H3,(H,31,34)/t18-,24+,25+,26+/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384805
PNG
(CHEMBL2037499)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-6-16(2)23-25(32)29-22(21-13-18-9-7-8-10-19(18)14-21)26(33)31(23)24(27(34)30(4)5)20-12-11-17(3)28-15-20/h7-12,15-16,21-24H,6,13-14H2,1-5H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384836
PNG
(CHEMBL2037487)
Show SMILES COc1ccc(cn1)[C@@H](N1[C@H](CC(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H36N4O5/c1-18(2)14-23-27(34)31-25(22-15-19-6-4-5-7-20(19)16-22)28(35)33(23)26(21-8-9-24(37-3)30-17-21)29(36)32-10-12-38-13-11-32/h4-9,17-18,22-23,25-26H,10-16H2,1-3H3,(H,31,34)/t23-,25-,26-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384812
PNG
(CHEMBL2037489)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(nc2)N(C)C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H37N5O3/c1-17(2)13-22-26(34)30-24(21-14-18-9-7-8-10-19(18)15-21)27(35)33(22)25(28(36)32(5)6)20-11-12-23(29-16-20)31(3)4/h7-12,16-17,21-22,24-25H,13-15H2,1-6H3,(H,30,34)/t22-,24-,25-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384811
PNG
(CHEMBL2037490)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(nc2)N(C)C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H39N5O4/c1-19(2)15-24-28(36)32-26(23-16-20-7-5-6-8-21(20)17-23)29(37)35(24)27(30(38)34-11-13-39-14-12-34)22-9-10-25(31-18-22)33(3)4/h5-10,18-19,23-24,26-27H,11-17H2,1-4H3,(H,32,36)/t24-,26-,27-/m1/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384821
PNG
(CHEMBL2037509)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)NC)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-6-15(2)23-26(33)30-22(20-13-18-9-7-8-10-19(18)14-20)27(34)31(23)24(25(32)28-5)21-12-11-16(3)29-17(21)4/h7-12,15,20,22-24H,6,13-14H2,1-5H3,(H,28,32)(H,30,33)/t15-,22+,23+,24+/m0/s1
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384835
PNG
(CHEMBL2037492)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H36N4O4/c1-18(2)14-24-27(34)31-25(23-15-20-6-4-5-7-21(20)16-23)28(35)33(24)26(22-9-8-19(3)30-17-22)29(36)32-10-12-37-13-11-32/h4-9,17-18,23-26H,10-16H2,1-3H3,(H,31,34)/t24-,25-,26-/m1/s1
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384814
PNG
(CHEMBL2037486)
Show SMILES COc1ccc(cn1)[C@@H](N1[C@H](CC(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)N(C)C
Show InChI InChI=1S/C27H34N4O4/c1-16(2)12-21-25(32)29-23(20-13-17-8-6-7-9-18(17)14-20)26(33)31(21)24(27(34)30(3)4)19-10-11-22(35-5)28-15-19/h6-11,15-16,20-21,23-24H,12-14H2,1-5H3,(H,29,32)/t21-,23-,24-/m1/s1
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50071414
PNG
((6aR,10aR)-3-((1S,2R)-1,2-Dimethyl-heptyl)-6,6,9-t...)
Show SMILES CCCCC[C@@H](C)[C@H](C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-17(3)18(4)19-14-22(26)24-20-13-16(2)11-12-21(20)25(5,6)27-23(24)15-19/h11,14-15,17-18,20-21,26H,7-10,12-13H2,1-6H3/t17-,18+,20-,21-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity of the compound for the cannabinoid brain receptor (CB1) using [3H]- CP-55,940


Bioorg Med Chem Lett 8: 2223-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00385-0
BindingDB Entry DOI: 10.7270/Q2KW5F78
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50071413
PNG
((6aR,10aR)-3-((1S,2R)-1,2-Dimethyl-heptyl)-9-hydro...)
Show SMILES CCCCC[C@@H](C)[C@H](C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-16(2)17(3)19-13-22(27)24-20-12-18(15-26)10-11-21(20)25(4,5)28-23(24)14-19/h10,13-14,16-17,20-21,26-27H,6-9,11-12,15H2,1-5H3/t16-,17+,20-,21-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity of the compound for the cannabinoid brain receptor (CB1) using [3H]- CP-55,940


Bioorg Med Chem Lett 8: 2223-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00385-0
BindingDB Entry DOI: 10.7270/Q2KW5F78
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384804
PNG
(CHEMBL2037500)
Show SMILES CC[C@@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H36N4O4/c1-4-18(2)25-27(34)31-24(23-15-20-7-5-6-8-21(20)16-23)28(35)33(25)26(22-10-9-19(3)30-17-22)29(36)32-11-13-37-14-12-32/h5-10,17-18,23-26H,4,11-16H2,1-3H3,(H,31,34)/t18-,24-,25-,26-/m1/s1
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384809
PNG
(CHEMBL2037493)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N2CCCC2)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H36N4O3/c1-18(2)14-24-27(34)31-25(23-15-20-8-4-5-9-21(20)16-23)28(35)33(24)26(22-11-10-19(3)30-17-22)29(36)32-12-6-7-13-32/h4-5,8-11,17-18,23-26H,6-7,12-16H2,1-3H3,(H,31,34)/t24-,25-,26-/m1/s1
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity of the compound for the Cannabinoid receptor using [3H]- CP-55,940 as radioligand


Bioorg Med Chem Lett 8: 2223-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00385-0
BindingDB Entry DOI: 10.7270/Q2KW5F78
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
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0.770n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity of the compound for the cannabinoid brain receptor (CB1) using [3H]- CP-55,940


Bioorg Med Chem Lett 8: 2223-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00385-0
BindingDB Entry DOI: 10.7270/Q2KW5F78
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384801
PNG
(CHEMBL2037504)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2cc(C)cnc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H36N4O3/c1-7-17(3)24-26(33)30-23(21-13-19-10-8-9-11-20(19)14-21)27(34)32(24)25(28(35)31(5)6)22-12-16(2)15-29-18(22)4/h8-12,15,17,21,23-25H,7,13-14H2,1-6H3,(H,30,33)/t17-,23+,24+,25+/m0/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384839
PNG
(CHEMBL2037505)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2cc(C)cnc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H38N4O4/c1-5-19(3)26-28(35)32-25(23-15-21-8-6-7-9-22(21)16-23)29(36)34(26)27(24-14-18(2)17-31-20(24)4)30(37)33-10-12-38-13-11-33/h6-9,14,17,19,23,25-27H,5,10-13,15-16H2,1-4H3,(H,32,35)/t19-,25+,26+,27+/m0/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384806
PNG
(CHEMBL2037498)
Show SMILES CC[C@@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-6-16(2)23-25(32)29-22(21-13-18-9-7-8-10-19(18)14-21)26(33)31(23)24(27(34)30(4)5)20-12-11-17(3)28-15-20/h7-12,15-16,21-24H,6,13-14H2,1-5H3,(H,29,32)/t16-,22-,23-,24-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384833
PNG
(CHEMBL2037502)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)[n+]([O-])c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O4/c1-6-16(2)23-25(32)28-22(21-13-18-9-7-8-10-19(18)14-21)26(33)31(23)24(27(34)29(4)5)20-12-11-17(3)30(35)15-20/h7-12,15-16,21-24H,6,13-14H2,1-5H3,(H,28,32)/t16-,22+,23+,24+/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384802
PNG
(CHEMBL2037503)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)NC)c2cc(C)cnc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-6-16(3)23-26(33)30-22(20-12-18-9-7-8-10-19(18)13-20)27(34)31(23)24(25(32)28-5)21-11-15(2)14-29-17(21)4/h7-11,14,16,20,22-24H,6,12-13H2,1-5H3,(H,28,32)(H,30,33)/t16-,22+,23+,24+/m0/s1
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1.26n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384810
PNG
(CHEMBL2037491)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O3/c1-16(2)12-22-25(32)29-23(21-13-18-8-6-7-9-19(18)14-21)26(33)31(22)24(27(34)30(4)5)20-11-10-17(3)28-15-20/h6-11,15-16,21-24H,12-14H2,1-5H3,(H,29,32)/t22-,23-,24-/m1/s1
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1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384813
PNG
(CHEMBL2037488)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(=O)[nH]c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C26H32N4O4/c1-15(2)11-20-24(32)28-22(19-12-16-7-5-6-8-17(16)13-19)25(33)30(20)23(26(34)29(3)4)18-9-10-21(31)27-14-18/h5-10,14-15,19-20,22-23H,11-13H2,1-4H3,(H,27,31)(H,28,32)/t20-,22-,23-/m1/s1
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384831
PNG
(CHEMBL2035009)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccccc2Cl)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H34ClN3O3/c1-16(2)13-23-26(33)31-24(20-14-18-9-5-6-10-19(18)15-20)28(35)32(23)25(27(34)30-17(3)4)21-11-7-8-12-22(21)29/h5-12,16-17,20,23-25H,13-15H2,1-4H3,(H,30,34)(H,31,33)/t23-,24-,25-/m1/s1
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to recombinant oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384807
PNG
(CHEMBL2037495)
Show SMILES Cc1ccc(cn1)[C@@H](N1[C@H](CC2CC2)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H34N4O4/c1-18-6-9-22(17-30-18)26(29(36)32-10-12-37-13-11-32)33-24(14-19-7-8-19)27(34)31-25(28(33)35)23-15-20-4-2-3-5-21(20)16-23/h2-6,9,17,19,23-26H,7-8,10-16H2,1H3,(H,31,34)/t24-,25-,26-/m1/s1
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384808
PNG
(CHEMBL2037494)
Show SMILES CN(C)C(=O)[C@H](N1[C@H](CC2CC2)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)c1ccc(C)nc1
Show InChI InChI=1S/C27H32N4O3/c1-16-8-11-20(15-28-16)24(27(34)30(2)3)31-22(12-17-9-10-17)25(32)29-23(26(31)33)21-13-18-6-4-5-7-19(18)14-21/h4-8,11,15,17,21-24H,9-10,12-14H2,1-3H3,(H,29,32)/t22-,23-,24-/m1/s1
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384830
PNG
(CHEMBL2035010)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccccc2C)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H37N3O3/c1-17(2)14-24-27(33)31-25(22-15-20-11-7-8-12-21(20)16-22)29(35)32(24)26(28(34)30-18(3)4)23-13-9-6-10-19(23)5/h6-13,17-18,22,24-26H,14-16H2,1-5H3,(H,30,34)(H,31,33)/t24-,25-,26-/m1/s1
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7.94n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50177595
PNG
((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384829
PNG
(CHEMBL2035011)
Show SMILES CCc1ccccc1[C@@H](N1[C@H](CC(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)NC(C)C
Show InChI InChI=1S/C30H39N3O3/c1-6-20-11-9-10-14-24(20)27(29(35)31-19(4)5)33-25(15-18(2)3)28(34)32-26(30(33)36)23-16-21-12-7-8-13-22(21)17-23/h7-14,18-19,23,25-27H,6,15-17H2,1-5H3,(H,31,35)(H,32,34)/t25-,26-,27-/m1/s1
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384828
PNG
(CHEMBL2035013)
Show SMILES COc1ccccc1[C@@H](N1[C@H](CC(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)NC(C)C
Show InChI InChI=1S/C29H37N3O4/c1-17(2)14-23-27(33)31-25(21-15-19-10-6-7-11-20(19)16-21)29(35)32(23)26(28(34)30-18(3)4)22-12-8-9-13-24(22)36-5/h6-13,17-18,21,23,25-26H,14-16H2,1-5H3,(H,30,34)(H,31,33)/t23-,25-,26-/m1/s1
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31.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384832
PNG
(CHEMBL2035012)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccccc2C(F)(F)F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H34F3N3O3/c1-16(2)13-23-26(36)34-24(20-14-18-9-5-6-10-19(18)15-20)28(38)35(23)25(27(37)33-17(3)4)21-11-7-8-12-22(21)29(30,31)32/h5-12,16-17,20,23-25H,13-15H2,1-4H3,(H,33,37)(H,34,36)/t23-,24-,25-/m1/s1
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31.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50177595
PNG
((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to recombinant oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]vasopressin from human vasopressin V2 receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384826
PNG
(CHEMBL2035015)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccccc2-c2ccccc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C34H39N3O3/c1-21(2)18-29-32(38)36-30(26-19-24-14-8-9-15-25(24)20-26)34(40)37(29)31(33(39)35-22(3)4)28-17-11-10-16-27(28)23-12-6-5-7-13-23/h5-17,21-22,26,29-31H,18-20H2,1-4H3,(H,35,39)(H,36,38)/t29-,30-,31-/m1/s1
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384827
PNG
(CHEMBL2035014)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccccc2OC(F)(F)F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C29H34F3N3O4/c1-16(2)13-22-26(36)34-24(20-14-18-9-5-6-10-19(18)15-20)28(38)35(22)25(27(37)33-17(3)4)21-11-7-8-12-23(21)39-29(30,31)32/h5-12,16-17,20,22,24-25H,13-15H2,1-4H3,(H,33,37)(H,34,36)/t22-,24-,25-/m1/s1
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384825
PNG
(CHEMBL2035016)
Show SMILES COC(=O)c1ccccc1[C@H](N1[C@H](CC(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)C(=O)NC(C)C
Show InChI InChI=1S/C30H37N3O5/c1-17(2)14-24-27(34)32-25(21-15-19-10-6-7-11-20(19)16-21)29(36)33(24)26(28(35)31-18(3)4)22-12-8-9-13-23(22)30(37)38-5/h6-13,17-18,21,24-26H,14-16H2,1-5H3,(H,31,35)(H,32,34)/t24-,25-,26+/m1/s1
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158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
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