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Compile Data Set for Download or QSAR

Found 1253 hits with Last Name = 'bao' 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
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18617
PNG
((18Z)-12-methoxy-18-{[3-(methoxymethyl)thiophen-2-...)
Show SMILES COCc1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C27H27NO4S/c1-15-13-27(2,3)28-18-7-6-17-24(23(15)18)21(12-22-16(14-30-4)10-11-33-22)32-20-9-8-19(29)26(31-5)25(17)20/h6-13,28-29H,14H2,1-5H3/b21-12-
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 0.200 -51.5 0.200n/a 0.200n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18622
PNG
((18Z)-18-({3-[(1E)-1-(hydroxyimino)ethyl]thiophen-...)
Show SMILES COc1c(O)ccc2OC(=Cc3sccc3C(C)N=O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,15,28,30H,1-5H3
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 0.600 -48.9 1.10n/a 5n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18616
PNG
((18Z)-18-{[3-(hydroxymethyl)thiophen-2-yl]methylid...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3CO)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
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 0.700 -48.6 0.200n/a 0.200n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18623
PNG
((18Z)-12-methoxy-18-({3-[(1E)-1-(methoxyimino)ethy...)
Show SMILES CO\N=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C28H28N2O4S/c1-15-14-28(3,4)29-19-8-7-18-25(24(15)19)22(13-23-17(11-12-35-23)16(2)30-33-6)34-21-10-9-20(31)27(32-5)26(18)21/h7-14,29,31H,1-6H3/b22-13-,30-16+
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 1.10 -47.5 0.200n/a 0.100n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18632
PNG
((18Z)-18-{[3-(1-hydroxyethyl)thiophen-2-yl]methyli...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H27NO4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(15(2)29)10-11-33-22)32-20-9-8-19(30)26(31-5)25(17)20/h6-13,15,28-30H,1-5H3/b21-12-
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 1.20 -47.3 1.60n/a 1.30n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18628
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(2,2,2-tri...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(O)C(F)(F)F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
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 1.40 -47.0 0.400n/a 0.300n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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 2.10 -46.0 1.40n/a 0.200n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18626
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-({3-[(2E)-pent...)
Show SMILES CC\C=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C30H31NO3S/c1-7-8-17(2)19-13-14-35-25(19)15-24-27-20(28-23(34-24)12-11-22(32)29(28)33-6)9-10-21-26(27)18(3)16-30(4,5)31-21/h8-16,31-32H,7H2,1-6H3/b17-8+,24-15-
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 4.40 -44.3 6.10n/a 0.5n/an/a7.54



Ligand Pharmaceuticals Inc



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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 7.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18617
PNG
((18Z)-12-methoxy-18-{[3-(methoxymethyl)thiophen-2-...)
Show SMILES COCc1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C27H27NO4S/c1-15-13-27(2,3)28-18-7-6-17-24(23(15)18)21(12-22-16(14-30-4)10-11-33-22)32-20-9-8-19(29)26(31-5)25(17)20/h6-13,28-29H,14H2,1-5H3/b21-12-
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 10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18622
PNG
((18Z)-18-({3-[(1E)-1-(hydroxyimino)ethyl]thiophen-...)
Show SMILES COc1c(O)ccc2OC(=Cc3sccc3C(C)N=O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,15,28,30H,1-5H3
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 21n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18623
PNG
((18Z)-12-methoxy-18-({3-[(1E)-1-(methoxyimino)ethy...)
Show SMILES CO\N=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C28H28N2O4S/c1-15-14-28(3,4)29-19-8-7-18-25(24(15)19)22(13-23-17(11-12-35-23)16(2)30-33-6)34-21-10-9-20(31)27(32-5)26(18)21/h7-14,29,31H,1-6H3/b22-13-,30-16+
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 38n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18626
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-({3-[(2E)-pent...)
Show SMILES CC\C=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C30H31NO3S/c1-7-8-17(2)19-13-14-35-25(19)15-24-27-20(28-23(34-24)12-11-22(32)29(28)33-6)9-10-21-26(27)18(3)16-30(4,5)31-21/h8-16,31-32H,7H2,1-6H3/b17-8+,24-15-
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 42n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18623
PNG
((18Z)-12-methoxy-18-({3-[(1E)-1-(methoxyimino)ethy...)
Show SMILES CO\N=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C28H28N2O4S/c1-15-14-28(3,4)29-19-8-7-18-25(24(15)19)22(13-23-17(11-12-35-23)16(2)30-33-6)34-21-10-9-20(31)27(32-5)26(18)21/h7-14,29,31H,1-6H3/b22-13-,30-16+
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 48n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18626
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-({3-[(2E)-pent...)
Show SMILES CC\C=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C30H31NO3S/c1-7-8-17(2)19-13-14-35-25(19)15-24-27-20(28-23(34-24)12-11-22(32)29(28)33-6)9-10-21-26(27)18(3)16-30(4,5)31-21/h8-16,31-32H,7H2,1-6H3/b17-8+,24-15-
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 57n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18623
PNG
((18Z)-12-methoxy-18-({3-[(1E)-1-(methoxyimino)ethy...)
Show SMILES CO\N=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C28H28N2O4S/c1-15-14-28(3,4)29-19-8-7-18-25(24(15)19)22(13-23-17(11-12-35-23)16(2)30-33-6)34-21-10-9-20(31)27(32-5)26(18)21/h7-14,29,31H,1-6H3/b22-13-,30-16+
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 110n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18617
PNG
((18Z)-12-methoxy-18-{[3-(methoxymethyl)thiophen-2-...)
Show SMILES COCc1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C27H27NO4S/c1-15-13-27(2,3)28-18-7-6-17-24(23(15)18)21(12-22-16(14-30-4)10-11-33-22)32-20-9-8-19(29)26(31-5)25(17)20/h6-13,28-29H,14H2,1-5H3/b21-12-
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 150n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18617
PNG
((18Z)-12-methoxy-18-{[3-(methoxymethyl)thiophen-2-...)
Show SMILES COCc1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C27H27NO4S/c1-15-13-27(2,3)28-18-7-6-17-24(23(15)18)21(12-22-16(14-30-4)10-11-33-22)32-20-9-8-19(29)26(31-5)25(17)20/h6-13,28-29H,14H2,1-5H3/b21-12-
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 190n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18616
PNG
((18Z)-18-{[3-(hydroxymethyl)thiophen-2-yl]methylid...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3CO)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
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 290n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18622
PNG
((18Z)-18-({3-[(1E)-1-(hydroxyimino)ethyl]thiophen-...)
Show SMILES COc1c(O)ccc2OC(=Cc3sccc3C(C)N=O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,15,28,30H,1-5H3
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 290n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18626
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-({3-[(2E)-pent...)
Show SMILES CC\C=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C30H31NO3S/c1-7-8-17(2)19-13-14-35-25(19)15-24-27-20(28-23(34-24)12-11-22(32)29(28)33-6)9-10-21-26(27)18(3)16-30(4,5)31-21/h8-16,31-32H,7H2,1-6H3/b17-8+,24-15-
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 346n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18632
PNG
((18Z)-18-{[3-(1-hydroxyethyl)thiophen-2-yl]methyli...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H27NO4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(15(2)29)10-11-33-22)32-20-9-8-19(30)26(31-5)25(17)20/h6-13,15,28-30H,1-5H3/b21-12-
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 410n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18628
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(2,2,2-tri...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(O)C(F)(F)F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
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 670n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18622
PNG
((18Z)-18-({3-[(1E)-1-(hydroxyimino)ethyl]thiophen-...)
Show SMILES COc1c(O)ccc2OC(=Cc3sccc3C(C)N=O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,15,28,30H,1-5H3
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 790n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM18616
PNG
((18Z)-18-{[3-(hydroxymethyl)thiophen-2-yl]methylid...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3CO)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
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 980n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18616
PNG
((18Z)-18-{[3-(hydroxymethyl)thiophen-2-yl]methylid...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3CO)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
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 1.40E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18632
PNG
((18Z)-18-{[3-(1-hydroxyethyl)thiophen-2-yl]methyli...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H27NO4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(15(2)29)10-11-33-22)32-20-9-8-19(30)26(31-5)25(17)20/h6-13,15,28-30H,1-5H3/b21-12-
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 1.53E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18628
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(2,2,2-tri...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(O)C(F)(F)F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
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 1.78E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM18628
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(2,2,2-tri...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(O)C(F)(F)F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
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 1.90E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18632
PNG
((18Z)-18-{[3-(1-hydroxyethyl)thiophen-2-yl]methyli...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H27NO4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(15(2)29)10-11-33-22)32-20-9-8-19(30)26(31-5)25(17)20/h6-13,15,28-30H,1-5H3/b21-12-
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 2.29E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...

J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314371
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC=CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H20F7NO2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)34-20-12-32-19(3-2-4-21(32)33)22(20)14-5-7-18(25)8-6-14/h2,4-11,13,19-20,22H,3,12H2,1H3/t13-,19?,20+,22+/m1/s1
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n/an/a 0.0130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314389
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H37F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-8,13-14,16-17,19-20,27-28,30H,9-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a 0.0410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50277511
PNG
(3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

J Med Chem 56: 5940-8 (2014)


Article DOI: 10.1021/jm400751p
BindingDB Entry DOI: 10.7270/Q2ZW1N9J
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50437205
PNG
(CHEMBL2402572)
Show SMILES Cc1ccccc1[C@H]1[C@@H]2CN(C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nc(O)co1
Show InChI InChI=1S/C28H28F6N2O4/c1-15-4-2-3-5-20(15)25-21-12-36(26-35-24(38)14-39-26)11-16(21)6-7-22(25)40-23(13-37)17-8-18(27(29,30)31)10-19(9-17)28(32,33)34/h2-5,8-10,14,16,21-23,25,37-38H,6-7,11-13H2,1H3/t16-,21-,22+,23-,25+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

J Med Chem 56: 5940-8 (2014)


Article DOI: 10.1021/jm400751p
BindingDB Entry DOI: 10.7270/Q2ZW1N9J
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314398
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2COC(=O)C2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H24F7NO4/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3/t14-,18?,22?,23+,26+/m1/s1
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n/an/a 0.0660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM356152
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(5-oxo-2-...)
Show SMILES Cn1ccc(n1)-c1cc(C(=O)Nc2cc3C(=O)NCCc3nc2-c2ccccc2)c(F)cc1C(F)(F)F
Show InChI InChI=1S/C26H19F4N5O2/c1-35-10-8-21(34-35)15-11-16(19(27)13-18(15)26(28,29)30)25(37)33-22-12-17-20(7-9-31-24(17)36)32-23(22)14-5-3-2-4-6-14/h2-6,8,10-13H,7,9H2,1H3,(H,31,36)(H,33,37)
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n/an/a 0.0690n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with ...

US Patent US9815846 (2017)


BindingDB Entry DOI: 10.7270/Q20P129R
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM356096
PNG
(N-(2-((2,5-dioxoimidazolidin-1- yl)methyl)-4-pheny...)
Show SMILES Cn1ccc(n1)-c1cc(C(=O)Nc2cnc(CN3C(=O)CNC3=O)nc2-c2ccccc2)c(F)cc1C(F)(F)F
Show InChI InChI=1S/C26H19F4N7O3/c1-36-8-7-19(35-36)15-9-16(18(27)10-17(15)26(28,29)30)24(39)33-20-11-31-21(13-37-22(38)12-32-25(37)40)34-23(20)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,32,40)(H,33,39)
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n/an/a 0.0830n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with ...

US Patent US9815846 (2017)


BindingDB Entry DOI: 10.7270/Q20P129R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314387
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H28F7NO3/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,24?,25+,27+/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314378
PNG
(4-((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)c2cc[n+]([O-])cc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H23F7N2O3/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)41-25-15-38-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(38)39)17-6-8-37(40)9-7-17/h2-11,13-14,16,24-25,27H,12,15H2,1H3/t16-,24?,25+,27+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))		BDBM50468144
PNG
(CHEMBL4286244)
Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(cccc12)C1CC1
Show InChI InChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins fol...

ACS Med Chem Lett 9: 1088-1093 (2018)


BindingDB Entry DOI: 10.7270/Q2V127H3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50175747
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
Show InChI InChI=1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK

Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314379
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)c2ccnc(F)c2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H22F8N2O2/c1-15(18-8-20(28(32,33)34)13-21(9-18)29(35,36)37)41-24-14-39-23(27(24)16-2-4-22(30)5-3-16)10-19(12-26(39)40)17-6-7-38-25(31)11-17/h2-9,11-13,15,23-24,27H,10,14H2,1H3/t15-,23?,24+,27+/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314393
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)c2ncco2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H21F7N2O3/c1-14(16-8-18(26(29,30)31)12-19(9-16)27(32,33)34)39-22-13-36-21(24(22)15-2-4-20(28)5-3-15)10-17(11-23(36)37)25-35-6-7-38-25/h2-9,11-12,14,21-22,24H,10,13H2,1H3/t14-,21?,22+,24+/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM356095
PNG
(US9815846, Compound 95)
Show SMILES CN1CC(=O)N(Cc2ncc(NC(=O)c3cc(-c4ccn(C)n4)c(cc3F)C(F)(F)F)c(n2)-c2ccccc2)C1=O
Show InChI InChI=1S/C27H21F4N7O3/c1-36-14-23(39)38(26(36)41)13-22-32-12-21(24(34-22)15-6-4-3-5-7-15)33-25(40)17-10-16(20-8-9-37(2)35-20)18(11-19(17)28)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,40)
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n/an/a 0.110n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with ...

US Patent US9815846 (2017)


BindingDB Entry DOI: 10.7270/Q20P129R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50378710
PNG
(CHEMBL1204418)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2COC(=O)C2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H24F7NO4/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3/t14-,18?,22?,23+,26+/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314394
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)c2c(C)noc2C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H25F7N2O3/c1-14-26(16(3)41-37-14)19-10-23-27(17-4-6-22(30)7-5-17)24(13-38(23)25(39)11-19)40-15(2)18-8-20(28(31,32)33)12-21(9-18)29(34,35)36/h4-9,11-12,15,23-24,27H,10,13H2,1-3H3/t15-,23?,24+,27+/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))		BDBM123235
PNG
(US8742110, 3-20)
Show SMILES CCOc1cc(CN2CCC3(CN(C(=O)O3)c3ccc(C(O)=O)c(OC)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
Show InChI InChI=1S/C32H35FN2O7/c1-4-40-27-16-21(17-28(41-5-2)29(27)22-6-8-23(33)9-7-22)19-34-14-12-32(13-15-34)20-35(31(38)42-32)24-10-11-25(30(36)37)26(18-24)39-3/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(H,36,37)
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n/an/a 0.129n/an/an/an/a7.8n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et...

US Patent US8742110 (2014)


BindingDB Entry DOI: 10.7270/Q26H4G39
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314391
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)c2cnn(C)c2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H24F7N3O2/c1-15(17-7-20(27(30,31)32)11-21(8-17)28(33,34)35)40-24-14-38-23(26(24)16-3-5-22(29)6-4-16)9-18(10-25(38)39)19-12-36-37(2)13-19/h3-8,10-13,15,23-24,26H,9,14H2,1-2H3/t15-,23?,24+,26+/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50314377
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)c2ccncc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H23F7N2O2/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-38-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(38)39)17-6-8-37-9-7-17/h2-11,13-14,16,24-25,27H,12,15H2,1H3/t16-,24?,25+,27+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM356218
PNG
(US9815846, Compound 218)
Show SMILES Cn1ccc(n1)-c1cc(C(=O)Nc2cnc(CN3CCOC3=O)nc2-c2ccccc2)c(F)cc1C(F)(F)F
Show InChI InChI=1S/C26H20F4N6O3/c1-35-8-7-20(34-35)16-11-17(19(27)12-18(16)26(28,29)30)24(37)32-21-13-31-22(14-36-9-10-39-25(36)38)33-23(21)15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3,(H,32,37)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with ...

US Patent US9815846 (2017)


BindingDB Entry DOI: 10.7270/Q20P129R
More data for this
Ligand-Target Pair
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