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Compile Data Set for Download or QSAR

Found 75 hits Enz. Inhib. hit(s) with all data for entry = 50026458   
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
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))
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))
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))
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
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
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))
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
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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n/an/a 3n/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))
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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n/an/a 3.5n/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))
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
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
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
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
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))
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 12n/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))
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 14n/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))
BDBM50252305
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES CN1CCN(CC1)C(=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/C36H46ClN9O3/c1-24-20-28(43-10-7-27(8-11-43)44-16-18-46(19-17-44)36(49)45-14-12-42(2)13-15-45)22-30-33(24)41-34(40-30)32-29(6-9-38-35(32)48)39-23-31(47)25-4-3-5-26(37)21-25/h3-6,9,20-22,27,31,47H,7-8,10-19,23H2,1-2H3,(H,40,41)(H2,38,39,48)/t31-/m1/s1
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n/an/a 16n/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
Cytochrome P450 3A


(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 19n/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))
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 27n/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))
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 28n/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))
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 29n/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))
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 29n/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))
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 32n/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))
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 33n/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))
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 37n/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))
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 37n/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 1 receptor


(Mus musculus)
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 39n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation


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))
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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n/an/a 40n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252305
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES CN1CCN(CC1)C(=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/C36H46ClN9O3/c1-24-20-28(43-10-7-27(8-11-43)44-16-18-46(19-17-44)36(49)45-14-12-42(2)13-15-45)22-30-33(24)41-34(40-30)32-29(6-9-38-35(32)48)39-23-31(47)25-4-3-5-26(37)21-25/h3-6,9,20-22,27,31,47H,7-8,10-19,23H2,1-2H3,(H,40,41)(H2,38,39,48)/t31-/m1/s1
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n/an/a 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
Insulin-like growth factor I receptor


(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 45n/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))
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 45n/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))
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 49n/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))
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 50n/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 1 receptor


(Mus musculus)
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 55n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation


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 1 receptor


(Mus musculus)
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 66n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation


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))
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 69n/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))
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 75n/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 1 receptor


(Mus musculus)
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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n/an/a 77n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation


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 1 receptor


(Mus musculus)
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 79n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation


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 1 receptor


(Mus musculus)
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 80n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation


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
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