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Compile Data Set for Download or QSAR

Found 407 hits with Last Name = 'balimane' and Initial = 'p'   
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
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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4.08E+6n/an/an/an/an/an/an/an/a



State University of New Jersey

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in Xenopus laevis oocytes


Biochem Biophys Res Commun 250: 246-51 (1998)


Article DOI: 10.1006/bbrc.1998.9298
BindingDB Entry DOI: 10.7270/Q2X92CCB
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50350467
PNG
(BL-S578 | CEFADROXIL | Cefadrops)
Show SMILES CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C2=O)C(O)=O |r,t:1|
Show InChI InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1
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9.10E+6n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VACV uptake in PEPT1-expressing CHO cells


J Pharmacol Exp Ther 289: 448-54 (1999)


BindingDB Entry DOI: 10.7270/Q2QJ7JKJ
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188516
PNG
(2-(2-amino-N-methylacetamido)acetic acid | CHEMBL1...)
Show SMILES CN(CC(O)=O)C(=O)CN
Show InChI InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)
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1.28E+7n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VACV uptake in PEPT1-expressing CHO cells


J Pharmacol Exp Ther 289: 448-54 (1999)


BindingDB Entry DOI: 10.7270/Q2QJ7JKJ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C22H36NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h9-10,14,17,21H,2-8,11-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/s2
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n/an/a 0.0100n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting


ACS Med Chem Lett 7: 283-8 (2016)


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
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n/an/a 0.0140n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting


ACS Med Chem Lett 7: 283-8 (2016)


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252094
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(O)CC1 |r|
Show InChI InChI=1S/C26H28ClN5O3/c1-15-11-18(32-9-6-19(33)7-10-32)13-21-24(15)31-25(30-21)23-20(5-8-28-26(23)35)29-14-22(34)16-3-2-4-17(27)12-16/h2-5,8,11-13,19,22,33-34H,6-7,9-10,14H2,1H3,(H,30,31)(H2,28,29,35)/t22-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM27879
PNG
(4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCOCC1 |r|
Show InChI InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252295
PNG
(3-(6-(4-((1R,4S)-5-oxa-2-aza-bicyclo[2.2.1]heptan-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)N1C[C@@H]2C[C@@H]1CO2 |r,THB:31:34:39.40:37|
Show InChI InChI=1S/C31H35ClN6O3/c1-18-11-22(37-9-6-21(7-10-37)38-16-24-13-23(38)17-41-24)14-26-29(18)36-30(35-26)28-25(5-8-33-31(28)40)34-15-27(39)19-3-2-4-20(32)12-19/h2-5,8,11-12,14,21,23-24,27,39H,6-7,9-10,13,15-17H2,1H3,(H,35,36)(H2,33,34,40)/t23-,24+,27-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252237
PNG
((S)-methyl 1-(2-(4-(2-(3-chlorophenyl)-2-hydroxyet...)
Show SMILES COC(=O)NC1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C28H31ClN6O4/c1-16-12-20(35-10-7-19(8-11-35)32-28(38)39-2)14-22-25(16)34-26(33-22)24-21(6-9-30-27(24)37)31-15-23(36)17-4-3-5-18(29)13-17/h3-6,9,12-14,19,23,36H,7-8,10-11,15H2,1-2H3,(H,32,38)(H,33,34)(H2,30,31,37)/t23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252193
PNG
(4-((S)-2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC2(CC1)OCCO2 |r|
Show InChI InChI=1S/C28H30ClN5O4/c1-17-13-20(34-9-6-28(7-10-34)37-11-12-38-28)15-22-25(17)33-26(32-22)24-21(5-8-30-27(24)36)31-16-23(35)18-3-2-4-19(29)14-18/h2-5,8,13-15,23,35H,6-7,9-12,16H2,1H3,(H,32,33)(H2,30,31,36)/t23-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252236
PNG
((S)-N-(1-(2-(4-(2-(3-chlorophenyl)-2-hydroxyethyla...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C30H33ClN6O3/c1-17-13-22(37-11-8-21(9-12-37)34-29(39)18-5-6-18)15-24-27(17)36-28(35-24)26-23(7-10-32-30(26)40)33-16-25(38)19-3-2-4-20(31)14-19/h2-4,7,10,13-15,18,21,25,38H,5-6,8-9,11-12,16H2,1H3,(H,34,39)(H,35,36)(H2,32,33,40)/t25-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252297
PNG
((S)-3-(6-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl...)
Show SMILES CC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C32H38ClN7O3/c1-20-16-25(39-10-7-24(8-11-39)40-14-12-38(13-15-40)21(2)41)18-27-30(20)37-31(36-27)29-26(6-9-34-32(29)43)35-19-28(42)22-4-3-5-23(33)17-22/h3-6,9,16-18,24,28,42H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,43)/t28-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252143
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COCCOC1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C29H34ClN5O4/c1-18-14-21(35-10-7-22(8-11-35)39-13-12-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)19-4-3-5-20(30)15-19/h3-6,9,14-16,22,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37)/t25-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252142
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COC1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C27H30ClN5O3/c1-16-12-19(33-10-7-20(36-2)8-11-33)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)17-4-3-5-18(28)13-17/h3-6,9,12-14,20,23,34H,7-8,10-11,15H2,1-2H3,(H,31,32)(H2,29,30,35)/t23-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252238
PNG
((S)-methyl 1-(2-(4-(2-(3-chlorophenyl)-2-hydroxyet...)
Show SMILES COCCN(CCOC)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C32H41ClN6O4/c1-21-17-25(38-11-8-24(9-12-38)39(13-15-42-2)14-16-43-3)19-27-30(21)37-31(36-27)29-26(7-10-34-32(29)41)35-20-28(40)22-5-4-6-23(33)18-22/h4-7,10,17-19,24,28,40H,8-9,11-16,20H2,1-3H3,(H,36,37)(H2,34,35,41)/t28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252144
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)OCCO |r|
Show InChI InChI=1S/C28H32ClN5O4/c1-17-13-20(34-9-6-21(7-10-34)38-12-11-35)15-23-26(17)33-27(32-23)25-22(5-8-30-28(25)37)31-16-24(36)18-3-2-4-19(29)14-18/h2-5,8,13-15,21,24,35-36H,6-7,9-12,16H2,1H3,(H,32,33)(H2,30,31,37)/t24-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252300
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)N1CCN(CC1)C(=O)C1CC1 |r|
Show InChI InChI=1S/C34H40ClN7O3/c1-21-17-26(40-11-8-25(9-12-40)41-13-15-42(16-14-41)34(45)22-5-6-22)19-28-31(21)39-32(38-28)30-27(7-10-36-33(30)44)37-20-29(43)23-3-2-4-24(35)18-23/h2-4,7,10,17-19,22,25,29,43H,5-6,8-9,11-16,20H2,1H3,(H,38,39)(H2,36,37,44)/t29-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252303
PNG
((S)-2-hydroxyethyl 4-(1-(2-(4-(2-(3-chlorophenyl)-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)N1CCN(CC1)C(=O)OCCO |r|
Show InChI InChI=1S/C33H40ClN7O5/c1-21-17-25(39-9-6-24(7-10-39)40-11-13-41(14-12-40)33(45)46-16-15-42)19-27-30(21)38-31(37-27)29-26(5-8-35-32(29)44)36-20-28(43)22-3-2-4-23(34)18-22/h2-5,8,17-19,24,28,42-43H,6-7,9-16,20H2,1H3,(H,37,38)(H2,35,36,44)/t28-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318219
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cccc(C(O)=O)c2s1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O4S/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318222
PNG
(4-((5S,9R)-7-(5-(1H-Tetrazol-5-yl)pyridin-2-yl)-3-...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)-c1nnn[nH]1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N9O2/c1-35-25(39)37(20-9-18(27)8-19(28)10-20)24(38)26(35)14-36(13-21(26)16-4-2-15(11-29)3-5-16)22-7-6-17(12-30-22)23-31-33-34-32-23/h2-10,12,21H,13-14H2,1H3,(H,31,32,33,34)/t21-,26+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50299138
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES NC(=O)[C@@H]1CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1 |r|
Show InChI InChI=1S/C17H20N8O/c18-15(26)12-3-1-7-24(12)17-20-16(13-4-2-8-25(13)23-17)19-14-9-11(21-22-14)10-5-6-10/h2,4,8-10,12H,1,3,5-7H2,(H2,18,26)(H2,19,20,21,22,23)/t12-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of IGF1R after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50299143
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES O=C(Nc1nccs1)[C@@H]1CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1 |r|
Show InChI InChI=1S/C20H21N9OS/c30-18(24-20-21-7-10-31-20)15-4-1-8-28(15)19-23-17(14-3-2-9-29(14)27-19)22-16-11-13(25-26-16)12-5-6-12/h2-3,7,9-12,15H,1,4-6,8H2,(H,21,24,30)(H2,22,23,25,26,27)/t15-/m0/s1
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Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of IGF1R after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252302
PNG
((S)-2-methoxyethyl 4-(1-(2-(4-(2-(3-chlorophenyl)-...)
Show SMILES COCCOC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C34H42ClN7O5/c1-22-18-26(40-10-7-25(8-11-40)41-12-14-42(15-13-41)34(45)47-17-16-46-2)20-28-31(22)39-32(38-28)30-27(6-9-36-33(30)44)37-21-29(43)23-4-3-5-24(35)19-23/h3-6,9,18-20,25,29,43H,7-8,10-17,21H2,1-2H3,(H,38,39)(H2,36,37,44)/t29-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252296
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES CN1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C31H38ClN7O2/c1-20-16-24(38-10-7-23(8-11-38)39-14-12-37(2)13-15-39)18-26-29(20)36-30(35-26)28-25(6-9-33-31(28)41)34-19-27(40)21-4-3-5-22(32)17-21/h3-6,9,16-18,23,27,40H,7-8,10-15,19H2,1-2H3,(H,35,36)(H2,33,34,41)/t27-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318220
PNG
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252194
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES CNC1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C27H31ClN6O2/c1-16-12-20(34-10-7-19(29-2)8-11-34)14-22-25(16)33-26(32-22)24-21(6-9-30-27(24)36)31-15-23(35)17-4-3-5-18(28)13-17/h3-6,9,12-14,19,23,29,35H,7-8,10-11,15H2,1-2H3,(H,32,33)(H2,30,31,36)/t23-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50199036
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)C(=O)c1ccc2ncccc2c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H21Cl2N5O3/c1-35-29(40)37(24-13-22(31)12-23(32)14-24)28(39)30(35)17-36(16-25(30)19-6-4-18(15-33)5-7-19)27(38)21-8-9-26-20(11-21)3-2-10-34-26/h2-14,25H,16-17H2,1H3/t25-,30+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM107003
PNG
(CHEMBL575447 | US8592579, 110)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1cnccn1 |r|
Show InChI InChI=1S/C22H24N10O/c1-22(20(33)26-18-13-23-8-9-24-18)7-3-10-31(22)21-27-19(16-4-2-11-32(16)30-21)25-17-12-15(28-29-17)14-5-6-14/h2,4,8-9,11-14H,3,5-7,10H2,1H3,(H,24,26,33)(H2,25,27,28,29,30)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of IGF1R after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252299
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COCCOCC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C35H44ClN7O5/c1-23-18-27(41-10-7-26(8-11-41)42-12-14-43(15-13-42)31(45)22-48-17-16-47-2)20-29-33(23)40-34(39-29)32-28(6-9-37-35(32)46)38-21-30(44)24-4-3-5-25(36)19-24/h3-6,9,18-20,26,30,44H,7-8,10-17,21-22H2,1-2H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252294
PNG
(4-((S)-2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C32H39ClN6O3/c1-19-13-25(38-11-8-24(9-12-38)39-17-20(2)42-21(3)18-39)15-27-30(19)37-31(36-27)29-26(7-10-34-32(29)41)35-16-28(40)22-5-4-6-23(33)14-22/h4-7,10,13-15,20-21,24,28,40H,8-9,11-12,16-18H2,1-3H3,(H,36,37)(H2,34,35,41)/t20-,21+,28-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252301
PNG
((S)-methyl 4-(1-(2-(4-(2-(3-chlorophenyl)-2-hydrox...)
Show SMILES COC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C32H38ClN7O4/c1-20-16-24(38-10-7-23(8-11-38)39-12-14-40(15-13-39)32(43)44-2)18-26-29(20)37-30(36-26)28-25(6-9-34-31(28)42)35-19-27(41)21-4-3-5-22(33)17-21/h3-6,9,16-18,23,27,41H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,42)/t27-/m1/s1
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318228
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1cc(ccn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-10-18(27)9-19(28)11-20)24(36)26(31)14-32(22-8-17(23(34)35)6-7-30-22)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252195
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES CN(C)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C28H33ClN6O2/c1-17-13-21(35-11-8-20(9-12-35)34(2)3)15-23-26(17)33-27(32-23)25-22(7-10-30-28(25)37)31-16-24(36)18-5-4-6-19(29)14-18/h4-7,10,13-15,20,24,36H,8-9,11-12,16H2,1-3H3,(H,32,33)(H2,30,31,37)/t24-/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50299145
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C21H23N9OS/c1-21(18(31)25-20-22-8-11-32-20)7-3-9-29(21)19-24-17(15-4-2-10-30(15)28-19)23-16-12-14(26-27-16)13-5-6-13/h2,4,8,10-13H,3,5-7,9H2,1H3,(H,22,25,31)(H2,23,24,26,27,28)/t21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of IGF1R after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318231
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cc(ccc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-8-17(24(36)37)6-7-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252293
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)N1CCOCC1 |r|
Show InChI InChI=1S/C30H35ClN6O3/c1-19-15-23(36-9-6-22(7-10-36)37-11-13-40-14-12-37)17-25-28(19)35-29(34-25)27-24(5-8-32-30(27)39)33-18-26(38)20-3-2-4-21(31)16-20/h2-5,8,15-17,22,26,38H,6-7,9-14,18H2,1H3,(H,34,35)(H2,32,33,39)/t26-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318227
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2ccc(cc2s1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O4S/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252235
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)N1CCCC1 |r|
Show InChI InChI=1S/C30H35ClN6O2/c1-19-15-23(37-13-8-22(9-14-37)36-11-2-3-12-36)17-25-28(19)35-29(34-25)27-24(7-10-32-30(27)39)33-18-26(38)20-5-4-6-21(31)16-20/h4-7,10,15-17,22,26,38H,2-3,8-9,11-14,18H2,1H3,(H,34,35)(H2,32,33,39)/t26-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318225
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cccc(C(O)=O)c2o1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318224
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ncc(s1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C24H17Cl2N5O4S/c1-29-23(35)31(17-7-15(25)6-16(26)8-17)21(34)24(29)12-30(22-28-10-19(36-22)20(32)33)11-18(24)14-4-2-13(9-27)3-5-14/h2-8,10,18H,11-12H2,1H3,(H,32,33)/t18-,24+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252298
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COCC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C33H40ClN7O4/c1-21-16-25(39-10-7-24(8-11-39)40-12-14-41(15-13-40)29(43)20-45-2)18-27-31(21)38-32(37-27)30-26(6-9-35-33(30)44)36-19-28(42)22-4-3-5-23(34)17-22/h3-6,9,16-18,24,28,42H,7-8,10-15,19-20H2,1-2H3,(H,37,38)(H2,35,36,44)/t28-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318226
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2ccc(cc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50299146
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1cccnc1 |r|
Show InChI InChI=1S/C23H25N9O/c1-23(21(33)25-16-5-2-10-24-14-16)9-4-11-31(23)22-27-20(18-6-3-12-32(18)30-22)26-19-13-17(28-29-19)15-7-8-15/h2-3,5-6,10,12-15H,4,7-9,11H2,1H3,(H,25,33)(H2,26,27,28,29,30)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of IGF1R after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50199031
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2ccc3ncccc3c2)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H23Cl2N5O2/c1-35-29(39)37(25-13-23(31)12-24(32)14-25)28(38)30(35)18-36(17-26(30)21-7-4-19(15-33)5-8-21)16-20-6-9-27-22(11-20)3-2-10-34-27/h2-14,26H,16-18H2,1H3/t26-,30+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318230
PNG
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1cc(ncn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)12-32(21-9-20(22(34)35)29-13-30-21)11-19(25)15-4-2-14(10-28)3-5-15/h2-9,13,19H,11-12H2,1H3,(H,34,35)/t19-,25+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50199037
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CNCC1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-19(28)26(16-7-14(21)6-15(22)8-16)18(27)20(25)11-24-10-17(20)13-4-2-12(9-23)3-5-13/h2-8,17,24H,10-11H2,1H3/t17?,20-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50252304
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCC(CC1)N1CCN(CC1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C35H43ClN8O4/c1-23-19-27(41-9-6-26(7-10-41)42-11-13-43(14-12-42)35(47)44-15-17-48-18-16-44)21-29-32(23)40-33(39-29)31-28(5-8-37-34(31)46)38-22-30(45)24-3-2-4-25(36)20-24/h2-5,8,19-21,26,30,45H,6-7,9-18,22H2,1H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50299144
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES O=C(Nc1cccnc1)[C@@H]1CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1 |r|
Show InChI InChI=1S/C22H23N9O/c32-21(24-15-4-1-9-23-13-15)18-6-2-10-30(18)22-26-20(17-5-3-11-31(17)29-22)25-19-12-16(27-28-19)14-7-8-14/h1,3-5,9,11-14,18H,2,6-8,10H2,(H,24,32)(H2,25,26,27,28,29)/t18-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Inhibition of IGF1R after 60 mins by fluorescence electrophoresis


J Med Chem 52: 7360-3 (2009)


Article DOI: 10.1021/jm900786r
BindingDB Entry DOI: 10.7270/Q2P27022
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318221
PNG
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1cc(C)c(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H21Cl2N5O4/c1-15-7-23(31-12-21(15)24(35)36)33-13-22(17-5-3-16(11-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-9-18(28)8-19(29)10-20/h3-10,12,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
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