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Compile Data Set for Download or QSAR

Found 2166 hits with Last Name = 'yuan' and Initial = 'c'   
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
Mu-type opioid receptor


(MOUSE)		BDBM50408679
PNG
(CHEMBL5287792)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccc(CN(C)C)o1
Show InChI InChI=1S/C26H38N6O4/c1-30(2)17-18-11-12-21(36-18)25(33)31(3)13-9-7-8-10-14-32(4)26-28-20-16-23(35-6)22(34-5)15-19(20)24(27)29-26/h11-12,15-16H,7-10,13-14,17H2,1-6H3,(H2,27,28,29)
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 0.00260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosol...

Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408509
PNG
(CHEMBL5277326)
Show SMILES CCC(=O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
Show InChI InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3
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 0.00340n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at AT1 receptor in rat aortic rings

Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408675
PNG
(CHEMBL5270915)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccc(CCl)o1
Show InChI InChI=1S/C24H32ClN5O4/c1-29(23(31)19-10-9-16(15-25)34-19)11-7-5-6-8-12-30(2)24-27-18-14-21(33-4)20(32-3)13-17(18)22(26)28-24/h9-10,13-14H,5-8,11-12,15H2,1-4H3,(H2,26,27,28)
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 0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentrati...

Citation and Details
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50244020
PNG
(4'-[1-({2-[Cyanomethyl-(3,4-dichloro-phenyl)-amino...)
Show SMILES CN(C(CN1CCCC1)c1ccc(cc1)-c1cccc(c1)C(N)=O)C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H31Cl2N5O2/c1-35(29(38)20-37(16-13-33)25-11-12-26(31)27(32)18-25)28(19-36-14-2-3-15-36)22-9-7-21(8-10-22)23-5-4-6-24(17-23)30(34)39/h4-12,17-18,28H,2-3,14-16,19-20H2,1H3,(H2,34,39)
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 0.300n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human urotensin2 receptor

Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377220
PNG
(CHEMBL255509)
Show SMILES Clc1cc2OCC(=O)N(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1Cl |w:17.18,16.25|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-20-13-22-24(14-21(20)28)34-17-26(33)31(22)16-25(32)30-12-6-9-19(18-7-2-1-3-8-18)23(30)15-29-10-4-5-11-29/h1-3,7-8,13-14,19,23H,4-6,9-12,15-17H2
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 0.400n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50463297
PNG
(CHEMBL4246433)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)C(O)c1ccc(OC)cc1)ccc3OC |r,THB:10:9:17:5.6.4|
Show InChI InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis

Bioorg Med Chem 26: 4254-4263 (2018)


Article DOI: 10.1016/j.bmc.2018.07.020
BindingDB Entry DOI: 10.7270/Q28W3GZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50463294
PNG
(CHEMBL4249256)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@H](C(=O)c4ccccc4)[C@]2(OC)C=C1)ccc3OC |r,wU:16.16,1.0,wD:17.38,28.36,7.7,19.23,c:37,THB:10:9:17:5.6.4,(9.78,-11.07,;9.03,-9.74,;7.65,-10.81,;5.94,-9.74,;6.72,-8.4,;5.95,-7.07,;6.71,-5.74,;8.25,-5.74,;9.79,-5.74,;9.03,-4.41,;9.78,-3.07,;11.32,-3.05,;12.66,-3.81,;12.64,-2.27,;7.47,-5.14,;7.41,-7.18,;8.25,-8.41,;9.02,-7.07,;10.56,-7.06,;11.34,-8.4,;12.88,-8.4,;13.65,-7.07,;13.65,-9.73,;12.87,-11.06,;13.64,-12.4,;15.18,-12.4,;15.95,-11.05,;15.18,-9.72,;10.59,-9.7,;11.34,-11.07,;10.57,-12.41,;9.25,-8.93,;10.35,-7.84,;4.41,-7.06,;3.64,-8.38,;4.4,-9.72,;3.62,-11.05,;2.08,-11.04,)|
Show InChI InChI=1S/C31H33NO4/c1-34-23-11-10-21-16-24-29-12-13-31(35-2,22(17-29)26(33)20-6-4-3-5-7-20)28-30(29,25(21)27(23)36-28)14-15-32(24)18-19-8-9-19/h3-7,10-13,19,22,24,28H,8-9,14-18H2,1-2H3/t22-,24-,28-,29-,30+,31-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis

Bioorg Med Chem 26: 4254-4263 (2018)


Article DOI: 10.1016/j.bmc.2018.07.020
BindingDB Entry DOI: 10.7270/Q28W3GZJ
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377218
PNG
(CHEMBL257171)
Show SMILES Cc1cc2OCC(=O)N(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1C |w:17.18,16.25|
Show InChI InChI=1S/C28H35N3O3/c1-20-15-24-26(16-21(20)2)34-19-28(33)31(24)18-27(32)30-14-8-11-23(22-9-4-3-5-10-22)25(30)17-29-12-6-7-13-29/h3-5,9-10,15-16,23,25H,6-8,11-14,17-19H2,1-2H3
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 0.400n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50209744
PNG
((R)-3-(4-fluorophenyl)-N-((R)-7-(piperidin-1-ylmet...)
Show SMILES Fc1ccc(cc1)[C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12)NS(=O)(=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H33F4N3O4S/c32-24-10-8-22(9-11-24)28(37-43(40,41)25-6-4-5-23(18-25)31(33,34)35)19-30(39)36-27-13-16-42-29-17-21(7-12-26(27)29)20-38-14-2-1-3-15-38/h4-12,17-18,27-28,37H,1-3,13-16,19-20H2,(H,36,39)/t27-,28-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells

J Med Chem 50: 2200-12 (2007)


Article DOI: 10.1021/jm070055c
BindingDB Entry DOI: 10.7270/Q2MS3SG2
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50506108
PNG
(CHEMBL4449252)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@H](C1)c1ccc(NC(=O)c2ccccc2)cc1)ccc3OC |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C37H40N2O4/c1-41-29-15-12-26-20-30-35-16-17-37(42-2,34-36(35,31(26)32(29)43-34)18-19-39(30)22-23-8-9-23)28(21-35)24-10-13-27(14-11-24)38-33(40)25-6-4-3-5-7-25/h3-7,10-15,23,28,30,34H,8-9,16-22H2,1-2H3,(H,38,40)/t28-,30-,34-,35-,36+,37-/m1/s1
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 0.470n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting

J Med Chem 62: 11054-11070 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00857
BindingDB Entry DOI: 10.7270/Q2VD72RV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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 0.480n/an/an/an/an/an/an/an/a



Fudan University



Assay Description
The transfection of plasmid and membrane preparations was conducted as described in our previous report, with 0.7 nm [3H] SCH23390 (D1R) or [3H]Spipe...

Chem Biol Drug Des 88: 599-607 (2016)


Article DOI: 10.1111/cbdd.12796
BindingDB Entry DOI: 10.7270/Q2QF8RQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50463297
PNG
(CHEMBL4246433)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)C(O)c1ccc(OC)cc1)ccc3OC |r,THB:10:9:17:5.6.4|
Show InChI InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis

Bioorg Med Chem 26: 4254-4263 (2018)


Article DOI: 10.1016/j.bmc.2018.07.020
BindingDB Entry DOI: 10.7270/Q28W3GZJ
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377217
PNG
(CHEMBL256989)
Show SMILES Clc1cc2ncc(=O)n(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1Cl |w:17.18,16.25|
Show InChI InChI=1S/C26H28Cl2N4O2/c27-20-13-22-23(14-21(20)28)32(25(33)15-29-22)17-26(34)31-12-6-9-19(18-7-2-1-3-8-18)24(31)16-30-10-4-5-11-30/h1-3,7-8,13-15,19,24H,4-6,9-12,16-17H2
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 0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50322858
PNG
((R)-3-phenyl-N-((R)-6-(3-(pyrrolidin-1-yl)prop-1-e...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N[C@H](CC(=O)N[C@@H]1CCCc2cc(ccc12)C(=C)CN1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H36F3N3O3S/c1-23(22-39-17-5-6-18-39)25-15-16-29-26(19-25)11-7-14-30(29)37-32(40)21-31(24-9-3-2-4-10-24)38-43(41,42)28-13-8-12-27(20-28)33(34,35)36/h2-4,8-10,12-13,15-16,19-20,30-31,38H,1,5-7,11,14,17-18,21-22H2,(H,37,40)/t30-,31-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor

Bioorg Med Chem Lett 20: 4593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.010
BindingDB Entry DOI: 10.7270/Q25Q4W88
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50203200
PNG
((R)-3-(naphthalene-7-sulfonamido)-3-phenyl-N-((R)-...)
Show SMILES O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells

J Med Chem 50: 2200-12 (2007)


Article DOI: 10.1021/jm070055c
BindingDB Entry DOI: 10.7270/Q2MS3SG2
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408677
PNG
(CHEMBL5274117)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccccc1CNCCCCCCN
Show InChI InChI=1S/C32H49N7O3/c1-38(31(40)25-16-10-9-15-24(25)23-35-18-12-6-5-11-17-33)19-13-7-8-14-20-39(2)32-36-27-22-29(42-4)28(41-3)21-26(27)30(34)37-32/h9-10,15-16,21-22,35H,5-8,11-14,17-20,23,33H2,1-4H3,(H2,34,36,37)
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosol...

Citation and Details
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to o...

Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083761
PNG
(CHEMBL87429 | [3-Oxo-8-[3-(pyridin-2-ylamino)-prop...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)

J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377215
PNG
(CHEMBL257415)
Show SMILES Cc1cc2ncc(=O)n(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1C |w:17.18,16.25|
Show InChI InChI=1S/C28H34N4O2/c1-20-15-24-25(16-21(20)2)32(27(33)17-29-24)19-28(34)31-14-8-11-23(22-9-4-3-5-10-22)26(31)18-30-12-6-7-13-30/h3-5,9-10,15-17,23,26H,6-8,11-14,18-19H2,1-2H3
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 1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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 1.08n/an/an/an/an/an/an/an/a



Fudan University



Assay Description
The transfection of plasmid and membrane preparations was conducted as described in our previous report, with 0.7 nm [3H] SCH23390 (D1R) or [3H]Spipe...

Chem Biol Drug Des 88: 599-607 (2016)


Article DOI: 10.1111/cbdd.12796
BindingDB Entry DOI: 10.7270/Q2QF8RQ5
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377227
PNG
(CHEMBL255462)
Show SMILES Clc1ccc2sc(=O)n(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2c1 |w:16.25,17.18|
Show InChI InChI=1S/C25H28ClN3O2S/c26-19-10-11-23-21(15-19)29(25(31)32-23)17-24(30)28-14-6-9-20(18-7-2-1-3-8-18)22(28)16-27-12-4-5-13-27/h1-3,7-8,10-11,15,20,22H,4-6,9,12-14,16-17H2
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 1.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083763
PNG
(CHEMBL86992 | [(S)-8-[2-(6-Methylamino-pyridin-2-y...)
Show SMILES CNc1cccc(CCOc2ccc3C[C@@H](CC(O)=O)C(=O)N(CC(F)(F)F)Cc3c2)n1
Show InChI InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)

J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083764
PNG
(CHEMBL421533 | [3-Oxo-8-[3-(pyridin-2-ylamino)-pro...)
Show SMILES OC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
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 1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)

J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50078697
PNG
(CHEMBL54138 | {(S)-7-[2-(1H-Imidazol-2-ylamino)-et...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCCNc1ncc[nH]1
Show InChI InChI=1S/C18H22N6O4/c1-24-10-12-8-11(16(27)19-4-5-20-18-21-6-7-22-18)2-3-13(12)23-14(17(24)28)9-15(25)26/h2-3,6-8,14,23H,4-5,9-10H2,1H3,(H,19,27)(H,25,26)(H2,20,21,22)/t14-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.

Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50054826
PNG
(CHEMBL144474 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)
Show SMILES OC(=O)CC1Nc2ccc(cc2CN(CCc2ccccc2)C1=O)C(=O)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C30H38N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h1-7,18,22-23,27,31-32H,8-17,19-20H2,(H,35,36)
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 1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets

J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408676
PNG
(CHEMBL5272258)
Show SMILES CNCCCCCCN(C)Cc1ccc(cc1)C(=O)N(C)CCCCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C34H53N7O3/c1-36-19-11-7-8-12-20-39(2)25-26-15-17-27(18-16-26)33(42)40(3)21-13-9-10-14-22-41(4)34-37-29-24-31(44-6)30(43-5)23-28(29)32(35)38-34/h15-18,23-24,36H,7-14,19-22,25H2,1-6H3,(H2,35,37,38)
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosol...

Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408673
PNG
(CHEMBL5275873)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCSSCCN(C)C(=O)c1ccc(CCl)o1
Show InChI InChI=1S/C22H28ClN5O4S2/c1-27(21(29)17-6-5-14(13-23)32-17)7-9-33-34-10-8-28(2)22-25-16-12-19(31-4)18(30-3)11-15(16)20(24)26-22/h5-6,11-12H,7-10,13H2,1-4H3,(H2,24,25,26)
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentrati...

Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50072493
PNG
(CHEMBL108490 | [(S)-7-[(1H-Benzoimidazol-2-ylmethy...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(CCC(C)(C)C)Cc2c1
Show InChI InChI=1S/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/t22-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for alphaIIb-beta3 receptor

Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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 1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets

J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM86180
PNG
(CAS_87075-17-0 | NSC_5018 | SCH 23390 | SCH23390 |...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
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 1.69n/an/an/an/an/an/an/an/a



Fudan University



Assay Description
The transfection of plasmid and membrane preparations was conducted as described in our previous report, with 0.7 nm [3H] SCH23390 (D1R) or [3H]Spipe...

Chem Biol Drug Des 88: 599-607 (2016)


Article DOI: 10.1111/cbdd.12796
BindingDB Entry DOI: 10.7270/Q2QF8RQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408816
PNG
(CHEMBL5279890)
Show SMILES N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCCCCC1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
Show InChI InChI=1S/C43H68N12O8/c44-29(15-10-20-49-41(45)46)35(57)51-30(16-11-21-50-42(47)48)36(58)53-43(18-8-2-1-3-9-19-43)40(63)52-31(25-56)37(59)54-24-28-14-5-4-12-26(28)22-33(54)38(60)55-32-17-7-6-13-27(32)23-34(55)39(61)62/h4-5,12,14,27,29-34,56H,1-3,6-11,13,15-25,44H2,(H,51,57)(H,52,63)(H,53,58)(H,61,62)(H4,45,46,49)(H4,47,48,50)/t27-,29+,30-,31-,32-,33+,34-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as histamine-induced contractions

Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50072492
PNG
(CHEMBL419180 | {(S)-7-[(1H-Benzoimidazol-2-ylmethy...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(Cc3ccccc3)Cc2c1
Show InChI InChI=1S/C28H27N5O4/c1-32(17-25-30-22-9-5-6-10-23(22)31-25)27(36)19-11-12-21-20(13-19)16-33(15-18-7-3-2-4-8-18)28(37)24(29-21)14-26(34)35/h2-13,24,29H,14-17H2,1H3,(H,30,31)(H,34,35)/t24-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates

Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083762
PNG
(CHEMBL314022 | {2-Methyl-3-oxo-8-[3-(pyridin-2-yla...)
Show SMILES CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(O)=O)C1=O
Show InChI InChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
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 1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)

J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408813
PNG
(CHEMBL5273356)
Show SMILES N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
Show InChI InChI=1S/C46H76N12O8/c47-33(19-14-24-53-45(48)49)40(61)56-34(20-15-25-54-46(50)51)41(62)52-23-13-7-5-3-1-2-4-6-8-22-39(60)55-35(29-59)42(63)57-28-32-18-10-9-16-30(32)26-37(57)43(64)58-36-21-12-11-17-31(36)27-38(58)44(65)66/h9-10,16,18,31,33-38,59H,1-8,11-15,17,19-29,47H2,(H,52,62)(H,55,60)(H,56,61)(H,65,66)(H4,48,49,53)(H4,50,51,54)/t31-,33+,34-,35-,36-,37+,38-/m0/s1
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 2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at MTL receptor in rabbit duodenum homogenate

Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)

J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50222500
PNG
(CHEMBL250482 | N-(4-cyclohexylphenyl)-2-(pyridin-4...)
Show SMILES O=C(Nc1ccc(cc1)C1CCCCC1)c1cccnc1NCc1ccncc1
Show InChI InChI=1S/C24H26N4O/c29-24(28-21-10-8-20(9-11-21)19-5-2-1-3-6-19)22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18/h4,7-16,19H,1-3,5-6,17H2,(H,26,27)(H,28,29)
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 2n/an/an/an/an/an/an/an/a



Amgen

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated-Kdr after 30 mins

Bioorg Med Chem Lett 17: 6003-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.077
BindingDB Entry DOI: 10.7270/Q27P8Z3N
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3

J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity evaluated against vitronectin receptor (alphaV-beta3) receptor

Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.

Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50078696
PNG
(CHEMBL52026 | {(S)-7-[(2-Amino-3H-imidazol-4-ylmet...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCc1cnc(N)[nH]1
Show InChI InChI=1S/C17H20N6O4/c1-23-8-10-4-9(15(26)19-6-11-7-20-17(18)21-11)2-3-12(10)22-13(16(23)27)5-14(24)25/h2-4,7,13,22H,5-6,8H2,1H3,(H,19,26)(H,24,25)(H3,18,20,21)/t13-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human alpha IIb beta3 integrin by [3H]-RGD peptide displacement.

Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50078710
PNG
(CHEMBL298782 | {(S)-7-[2-(6-Amino-pyridin-2-ylamin...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCCNc1cccc(N)n1
Show InChI InChI=1S/C20H24N6O4/c1-26-11-13-9-12(5-6-14(13)24-15(20(26)30)10-18(27)28)19(29)23-8-7-22-17-4-2-3-16(21)25-17/h2-6,9,15,24H,7-8,10-11H2,1H3,(H,23,29)(H,27,28)(H3,21,22,25)/t15-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.

Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50072468
PNG
(CHEMBL108685 | {(S)-4-Methyl-7-[methyl-(7-methyl-1...)
Show SMILES CN(Cc1nc2c(C)cccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates

Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50222499
PNG
(CHEMBL401153 | N-(3-chlorophenyl)-2-(pyridin-4-ylm...)
Show SMILES Clc1cccc(NC(=O)c2cccnc2NCc2ccncc2)c1
Show InChI InChI=1S/C18H15ClN4O/c19-14-3-1-4-15(11-14)23-18(24)16-5-2-8-21-17(16)22-12-13-6-9-20-10-7-13/h1-11H,12H2,(H,21,22)(H,23,24)
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MMDB

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 2n/an/an/an/an/an/an/an/a



Amgen

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated-Kdr after 30 mins

Bioorg Med Chem Lett 17: 6003-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.077
BindingDB Entry DOI: 10.7270/Q27P8Z3N
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377224
PNG
(CHEMBL257767)
Show SMILES Clc1ccc(cc1Cl)N(CC#N)CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1 |w:19.29,20.22|
Show InChI InChI=1S/C26H30Cl2N4O/c27-23-11-10-21(17-24(23)28)31(16-12-29)19-26(33)32-15-6-9-22(20-7-2-1-3-8-20)25(32)18-30-13-4-5-14-30/h1-3,7-8,10-11,17,22,25H,4-6,9,13-16,18-19H2
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50377219
PNG
(CHEMBL402520)
Show SMILES Clc1cc2OCC(=O)N(CC(=O)N3CCCC(C3CN3CCOCC3)c3ccccc3)c2cc1Cl |w:16.26,17.18|
Show InChI InChI=1S/C26H29Cl2N3O4/c27-20-13-22-24(14-21(20)28)35-17-26(33)31(22)16-25(32)30-8-4-7-19(18-5-2-1-3-6-18)23(30)15-29-9-11-34-12-10-29/h1-3,5-6,13-14,19,23H,4,7-12,15-17H2
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets

Bioorg Med Chem Lett 8: 3171-6 (1999)


BindingDB Entry DOI: 10.7270/Q2B85994
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50463293
PNG
(CHEMBL4242847)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)C(O)c1cccc(OC)c1)ccc3OC |r,THB:10:9:17:5.6.4|
Show InChI InChI=1S/C33H41NO5/c1-30(28(35)22-6-5-7-23(16-22)36-2)19-31-12-13-33(30,38-4)29-32(31)14-15-34(18-20-8-9-20)25(31)17-21-10-11-24(37-3)27(39-29)26(21)32/h5-7,10-11,16,20,25,28-29,35H,8-9,12-15,17-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1
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 2.10n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis

Bioorg Med Chem 26: 4254-4263 (2018)


Article DOI: 10.1016/j.bmc.2018.07.020
BindingDB Entry DOI: 10.7270/Q28W3GZJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50408514
PNG
(CHEMBL5281561)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(CO)cc12
Show InChI InChI=1S/C18H22N2OS/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)22-18-9-8-14(13-21)12-16(18)20/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3
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 2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentrati...

Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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 2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosol...

Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM21008
PNG
((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
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 2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as luciferase activity by Schild assay

Citation and Details
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Ligand-Target Pair
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