Found 268 hits with Last Name = 'chen' and Initial = 'hj' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356652
(US10213433, Compound 34 | US11369599, Compound 34 ...)Show SMILES CO[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:5.5,wD:2.1,t:48,(-3.85,-16.17,;-2.52,-15.4,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-2.52,-9.24,;-1.18,-8.47,;-1.18,-6.93,;-2.52,-6.16,;-2.52,-4.62,;-1.18,-3.85,;.15,-4.62,;.15,-6.16,;1.48,-6.93,;2.82,-6.16,;1.48,-8.47,;-1.18,-2.31,;-2.72,-2.31,;.36,-2.31,;-1.18,-.77,;-2.52,,;-3.85,-.77,;-2.52,1.54,;-3.85,2.31,;-3.85,3.85,;-2.52,4.62,;-1.18,3.85,;-1.18,2.31,;.15,1.54,;1.48,2.31,;1.48,3.85,;2.82,4.62,;4.15,3.85,;5.61,4.33,;6.52,3.08,;5.61,1.83,;4.15,2.31,;2.82,1.54,;-2.52,6.16,;-3.85,6.93,;-3.85,8.47,;-2.52,9.24,;-2.52,10.78,;-1.18,11.55,;-1.18,13.09,;.15,13.86,;1.48,13.09,;2.25,14.42,;3.02,13.09,;1.48,11.55,;.15,10.78,;-2.52,13.86,;-3.85,13.09,;-5.19,13.86,;-5.19,15.4,;-6.52,16.17,;-3.85,16.17,;-2.52,15.4,;-1.18,8.47,;-1.18,6.93,;-3.85,-11.55,;-3.85,-13.09,)| Show InChI InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,37- | PDB
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| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl2 (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
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| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl2 (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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| 0.0440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl2 (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
MMDB
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| 0.0550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176440
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3ccccc3C(=O)CCC2=O)CC1 Show InChI InChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM21447
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r| Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl2 (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM21447
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r| Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177356
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1cn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)[nH]c1=O Show InChI InChI=1S/C22H31F3N6O2/c1-15-14-31(20(33)28-18(15)32)8-6-5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h13-14H,5-12H2,1-4H3,(H,28,32,33) | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177350
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)-c2ccccc2)CC1 Show InChI InChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3 | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177357
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CCc1cn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)[nH]c1=O Show InChI InChI=1S/C23H33F3N6O2/c1-5-16-15-32(21(34)29-19(16)33)9-7-6-8-30-10-12-31(13-11-30)18-14-17(23(24,25)26)27-20(28-18)22(2,3)4/h14-15H,5-13H2,1-4H3,(H,29,33,34) | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177349
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(=O)[nH]c2=O)CC1 Show InChI InChI=1S/C21H29F3N6O2/c1-20(2,3)18-25-15(21(22,23)24)14-16(26-18)29-12-10-28(11-13-29)7-4-5-8-30-9-6-17(31)27-19(30)32/h6,9,14H,4-5,7-8,10-13H2,1-3H3,(H,27,31,32) | PDB
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177347
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2cc(Cl)c(=O)[nH]c2=O)CC1 Show InChI InChI=1S/C21H28ClF3N6O2/c1-20(2,3)18-26-15(21(23,24)25)12-16(27-18)30-10-8-29(9-11-30)6-4-5-7-31-13-14(22)17(32)28-19(31)33/h12-13H,4-11H2,1-3H3,(H,28,32,33) | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176451
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3cccc(O)c3CCCC2=O)CC1 Show InChI InChI=1S/C27H36F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-4-5-13-35-20-9-7-10-21(36)19(20)8-6-11-24(35)37/h7,9-10,18,36H,4-6,8,11-17H2,1-3H3 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177344
(4-tert-butyl-1-(4-(4-(2-tert-butyl-6-(trifluoromet...)Show SMILES CC(C)(C)c1ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)n1 Show InChI InChI=1S/C25H37F3N6O/c1-23(2,3)18-9-12-34(22(35)30-18)11-8-7-10-32-13-15-33(16-14-32)20-17-19(25(26,27)28)29-21(31-20)24(4,5)6/h9,12,17H,7-8,10-11,13-16H2,1-6H3 | PDB
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| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177354
(2-(3-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCSc2nccc(=O)[nH]2)CC1 Show InChI InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30) | PDB
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177343
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2cc(F)c(=O)[nH]c2=O)CC1 Show InChI InChI=1S/C21H28F4N6O2/c1-20(2,3)18-26-15(21(23,24)25)12-16(27-18)30-10-8-29(9-11-30)6-4-5-7-31-13-14(22)17(32)28-19(31)33/h12-13H,4-11H2,1-3H3,(H,28,32,33) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177342
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)N2CCCCC2)CC1 Show InChI InChI=1S/C26H38F3N7O/c1-25(2,3)23-30-20(26(27,28)29)19-22(31-23)35-17-15-33(16-18-35)10-7-8-13-36-14-9-21(32-24(36)37)34-11-5-4-6-12-34/h9,14,19H,4-8,10-13,15-18H2,1-3H3 | PDB
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| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176446
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2C(=O)CCc3ccccc23)CC1 Show InChI InChI=1S/C26H34F3N5O/c1-25(2,3)24-30-21(26(27,28)29)18-22(31-24)33-16-14-32(15-17-33)12-6-7-13-34-20-9-5-4-8-19(20)10-11-23(34)35/h4-5,8-9,18H,6-7,10-17H2,1-3H3 | PDB
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| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177353
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)C2CC2)CC1 Show InChI InChI=1S/C24H33F3N6O/c1-23(2,3)21-29-19(24(25,26)27)16-20(30-21)32-14-12-31(13-15-32)9-4-5-10-33-11-8-18(17-6-7-17)28-22(33)34/h8,11,16-17H,4-7,9-10,12-15H2,1-3H3 | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176445
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2CCC(=O)CCC2=O)CC1 Show InChI InChI=1S/C23H34F3N5O2/c1-22(2,3)21-27-18(23(24,25)26)16-19(28-21)30-14-12-29(13-15-30)9-4-5-10-31-11-8-17(32)6-7-20(31)33/h16H,4-15H2,1-3H3 | PDB
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177351
(4-(azetidin-1-yl)-1-(4-(4-(2-tert-butyl-6-(trifluo...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)N2CCC2)CC1 Show InChI InChI=1S/C24H34F3N7O/c1-23(2,3)21-28-18(24(25,26)27)17-20(29-21)33-15-13-31(14-16-33)8-4-5-9-34-12-7-19(30-22(34)35)32-10-6-11-32/h7,12,17H,4-6,8-11,13-16H2,1-3H3 | PDB
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| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177345
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)n1 Show InChI InChI=1S/C22H31F3N6O/c1-16-7-10-31(20(32)26-16)9-6-5-8-29-11-13-30(14-12-29)18-15-17(22(23,24)25)27-19(28-18)21(2,3)4/h7,10,15H,5-6,8-9,11-14H2,1-4H3 | PDB
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| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176452
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES COc1cc2N(CCCCN3CCN(CC3)c3cc(nc(n3)C(C)(C)C)C(F)(F)F)C(=O)CCC(=O)c2cc1OC Show InChI InChI=1S/C29H38F3N5O4/c1-28(2,3)27-33-24(29(30,31)32)18-25(34-27)36-14-12-35(13-15-36)10-6-7-11-37-20-17-23(41-5)22(40-4)16-19(20)21(38)8-9-26(37)39/h16-18H,6-15H2,1-5H3 | PDB
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| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177359
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2cc(C#N)c(=O)[nH]c2=O)CC1 Show InChI InChI=1S/C22H28F3N7O2/c1-21(2,3)19-27-16(22(23,24)25)12-17(28-19)31-10-8-30(9-11-31)6-4-5-7-32-14-15(13-26)18(33)29-20(32)34/h12,14H,4-11H2,1-3H3,(H,29,33,34) | PDB
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177346
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)C2CCCCC2)CC1 Show InChI InChI=1S/C27H39F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h11,14,19-20H,4-10,12-13,15-18H2,1-3H3 | PDB
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177348
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2cc(c(=O)[nH]c2=O)C(F)(F)F)CC1 Show InChI InChI=1S/C22H28F6N6O2/c1-20(2,3)18-29-15(22(26,27)28)12-16(30-18)33-10-8-32(9-11-33)6-4-5-7-34-13-14(21(23,24)25)17(35)31-19(34)36/h12-13H,4-11H2,1-3H3,(H,31,35,36) | PDB
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| 5.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177358
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CCOc1ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)n1 Show InChI InChI=1S/C23H33F3N6O2/c1-5-34-19-8-11-32(21(33)29-19)10-7-6-9-30-12-14-31(15-13-30)18-16-17(23(24,25)26)27-20(28-18)22(2,3)4/h8,11,16H,5-7,9-10,12-15H2,1-4H3 | PDB
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| 7.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177355
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)C2CCC2)CC1 Show InChI InChI=1S/C25H35F3N6O/c1-24(2,3)22-30-20(25(26,27)28)17-21(31-22)33-15-13-32(14-16-33)10-4-5-11-34-12-9-19(29-23(34)35)18-7-6-8-18/h9,12,17-18H,4-8,10-11,13-16H2,1-3H3 | PDB
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| 7.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176447
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(C\C=C\CN2C(=O)CCc3ccccc23)CC1 Show InChI InChI=1S/C26H32F3N5O/c1-25(2,3)24-30-21(26(27,28)29)18-22(31-24)33-16-14-32(15-17-33)12-6-7-13-34-20-9-5-4-8-19(20)10-11-23(34)35/h4-9,18H,10-17H2,1-3H3/b7-6+ | PDB
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| 9.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176454
(5-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3ccccc3SCCC2=O)CC1 Show InChI InChI=1S/C26H34F3N5OS/c1-25(2,3)24-30-21(26(27,28)29)18-22(31-24)33-15-13-32(14-16-33)11-6-7-12-34-19-8-4-5-9-20(19)36-17-10-23(34)35/h4-5,8-9,18H,6-7,10-17H2,1-3H3 | PDB
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| 9.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176450
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES COc1cccc2N(CCCCN3CCN(CC3)c3cc(nc(n3)C(C)(C)C)C(F)(F)F)C(=O)CCCc12 Show InChI InChI=1S/C28H38F3N5O2/c1-27(2,3)26-32-23(28(29,30)31)19-24(33-26)35-17-15-34(16-18-35)13-5-6-14-36-21-10-8-11-22(38-4)20(21)9-7-12-25(36)37/h8,10-11,19H,5-7,9,12-18H2,1-4H3 | PDB
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| 10.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177360
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1cn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)n(C)c1=O Show InChI InChI=1S/C23H33F3N6O2/c1-16-15-32(21(34)29(5)19(16)33)9-7-6-8-30-10-12-31(13-11-30)18-14-17(23(24,25)26)27-20(28-18)22(2,3)4/h14-15H,6-13H2,1-5H3 | PDB
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| 10.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176441
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2c3ccccc3ccc2=O)CC1 Show InChI InChI=1S/C26H32F3N5O/c1-25(2,3)24-30-21(26(27,28)29)18-22(31-24)33-16-14-32(15-17-33)12-6-7-13-34-20-9-5-4-8-19(20)10-11-23(34)35/h4-5,8-11,18H,6-7,12-17H2,1-3H3 | PDB
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| 11.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177352
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cn1c(=O)ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c1=O Show InChI InChI=1S/C22H31F3N6O2/c1-21(2,3)19-26-16(22(23,24)25)15-17(27-19)30-13-11-29(12-14-30)8-5-6-9-31-10-7-18(32)28(4)20(31)33/h7,10,15H,5-6,8-9,11-14H2,1-4H3 | PDB
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UniChem
Similars
| Article
PubMed
| 11.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176448
(4-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2C(=O)COc3ccccc23)CC1 Show InChI InChI=1S/C25H32F3N5O2/c1-24(2,3)23-29-20(25(26,27)28)16-21(30-23)32-14-12-31(13-15-32)10-6-7-11-33-18-8-4-5-9-19(18)35-17-22(33)34/h4-5,8-9,16H,6-7,10-15,17H2,1-3H3 | PDB
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PC sid
UniChem
| Article
PubMed
| 12.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177361
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2cccnc2=O)CC1 Show InChI InChI=1S/C21H29F3N6O/c1-20(2,3)18-26-16(21(22,23)24)15-17(27-18)29-13-11-28(12-14-29)8-4-5-9-30-10-6-7-25-19(30)31/h6-7,10,15H,4-5,8-9,11-14H2,1-3H3 | PDB
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PC sid
UniChem
Similars
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PubMed
| 12.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM356652
(US10213433, Compound 34 | US11369599, Compound 34 ...)Show SMILES CO[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:5.5,wD:2.1,t:48,(-3.85,-16.17,;-2.52,-15.4,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-2.52,-9.24,;-1.18,-8.47,;-1.18,-6.93,;-2.52,-6.16,;-2.52,-4.62,;-1.18,-3.85,;.15,-4.62,;.15,-6.16,;1.48,-6.93,;2.82,-6.16,;1.48,-8.47,;-1.18,-2.31,;-2.72,-2.31,;.36,-2.31,;-1.18,-.77,;-2.52,,;-3.85,-.77,;-2.52,1.54,;-3.85,2.31,;-3.85,3.85,;-2.52,4.62,;-1.18,3.85,;-1.18,2.31,;.15,1.54,;1.48,2.31,;1.48,3.85,;2.82,4.62,;4.15,3.85,;5.61,4.33,;6.52,3.08,;5.61,1.83,;4.15,2.31,;2.82,1.54,;-2.52,6.16,;-3.85,6.93,;-3.85,8.47,;-2.52,9.24,;-2.52,10.78,;-1.18,11.55,;-1.18,13.09,;.15,13.86,;1.48,13.09,;2.25,14.42,;3.02,13.09,;1.48,11.55,;.15,10.78,;-2.52,13.86,;-3.85,13.09,;-5.19,13.86,;-5.19,15.4,;-6.52,16.17,;-3.85,16.17,;-2.52,15.4,;-1.18,8.47,;-1.18,6.93,;-3.85,-11.55,;-3.85,-13.09,)| Show InChI InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,37- | PDB
MMDB
NCI pathway
Reactome pathway
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PC sid
UniChem
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176439
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3ccccc3CCCC2=O)CC1 Show InChI InChI=1S/C27H36F3N5O/c1-26(2,3)25-31-22(27(28,29)30)19-23(32-25)34-17-15-33(16-18-34)13-6-7-14-35-21-11-5-4-9-20(21)10-8-12-24(35)36/h4-5,9,11,19H,6-8,10,12-18H2,1-3H3 | PDB
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UniChem
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PubMed
| 16.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50267297
(CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...)Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1 | PDB
MMDB
Reactome pathway
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UniChem
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| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation |
J Med Chem 52: 2571-86 (2009)
Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176438
((S)-1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrim...)Show SMILES C[C@@H](CCCN1C(=O)CCc2ccccc12)N1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C27H36F3N5O/c1-19(8-7-13-35-21-10-6-5-9-20(21)11-12-24(35)36)33-14-16-34(17-15-33)23-18-22(27(28,29)30)31-25(32-23)26(2,3)4/h5-6,9-10,18-19H,7-8,11-17H2,1-4H3/t19-/m0/s1 | PDB
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UniChem
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PubMed
| 22.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176442
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2c3ccccc3c(O)cc2=O)CC1 Show InChI InChI=1S/C26H32F3N5O2/c1-25(2,3)24-30-21(26(27,28)29)17-22(31-24)33-14-12-32(13-15-33)10-6-7-11-34-19-9-5-4-8-18(19)20(35)16-23(34)36/h4-5,8-9,16-17,35H,6-7,10-15H2,1-3H3 | PDB
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PC sid
UniChem
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| Article
PubMed
| 39.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
MMDB
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| 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) |
J Med Chem 61: 2636-2651 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00717
BindingDB Entry DOI: 10.7270/Q2ZK5K94 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176449
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES C\C(CN1C(=O)CCc2ccccc12)=C/CN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C27H34F3N5O/c1-19(18-35-21-8-6-5-7-20(21)9-10-24(35)36)11-12-33-13-15-34(16-14-33)23-17-22(27(28,29)30)31-25(32-23)26(2,3)4/h5-8,11,17H,9-10,12-16,18H2,1-4H3/b19-11+ | PDB
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UniChem
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PubMed
| 58.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50176455
((R)-1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrim...)Show SMILES C[C@H](CCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F)CN1C(=O)CCc2ccccc12 Show InChI InChI=1S/C27H36F3N5O/c1-19(18-35-21-8-6-5-7-20(21)9-10-24(35)36)11-12-33-13-15-34(16-14-33)23-17-22(27(28,29)30)31-25(32-23)26(2,3)4/h5-8,17,19H,9-16,18H2,1-4H3/t19-/m1/s1 | PDB
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UniChem
Similars
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PubMed
| 64.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D3 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50176445
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2CCC(=O)CCC2=O)CC1 Show InChI InChI=1S/C23H34F3N5O2/c1-22(2,3)21-27-18(23(24,25)26)16-19(28-21)30-14-12-29(13-15-30)9-4-5-10-31-11-8-17(32)6-7-20(31)33/h16H,4-15H2,1-3H3 | PDB
Reactome pathway
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UniChem
Similars
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PubMed
| 65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D2 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50267295
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1 | PDB
MMDB
Reactome pathway
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UniChem
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PubMed
| 66 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation |
J Med Chem 52: 2571-86 (2009)
Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50177351
(4-(azetidin-1-yl)-1-(4-(4-(2-tert-butyl-6-(trifluo...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)N2CCC2)CC1 Show InChI InChI=1S/C24H34F3N7O/c1-23(2,3)21-28-18(24(25,26)27)17-20(29-21)33-15-13-31(14-16-33)8-4-5-9-34-12-7-19(30-22(34)35)32-10-6-11-32/h7,12,17H,4-6,8-11,13-16H2,1-3H3 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
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PubMed
| 82.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D2 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50176454
(5-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3ccccc3SCCC2=O)CC1 Show InChI InChI=1S/C26H34F3N5OS/c1-25(2,3)24-30-21(26(27,28)29)18-22(31-24)33-15-13-32(14-16-33)11-6-7-12-34-19-8-4-5-9-20(19)36-17-10-23(34)35/h4-5,8-9,18H,6-7,10-17H2,1-3H3 | PDB
Reactome pathway
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UniChem
| Article
PubMed
| 83 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D2 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50177342
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)N2CCCCC2)CC1 Show InChI InChI=1S/C26H38F3N7O/c1-25(2,3)23-30-20(26(27,28)29)19-22(31-23)35-17-15-33(16-18-35)10-7-8-13-36-14-9-21(32-24(36)37)34-11-5-4-6-12-34/h9,14,19H,4-8,10-13,15-18H2,1-3H3 | PDB
Reactome pathway
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Similars
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PubMed
| 89.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D2 receptor |
Bioorg Med Chem Lett 16: 490-4 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50176451
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3cccc(O)c3CCCC2=O)CC1 Show InChI InChI=1S/C27H36F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-4-5-13-35-20-9-7-10-21(36)19(20)8-6-11-24(35)37/h7,9-10,18,36H,4-6,8,11-17H2,1-3H3 | PDB
Reactome pathway
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| Article
PubMed
| 93 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned dopamine D2 receptor |
Bioorg Med Chem Lett 16: 658-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6 |
More data for this
Ligand-Target Pair | |
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