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Compile Data Set for Download or QSAR

Found 2073 hits with Last Name = 'zhao' and Initial = 'b'   
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
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


Article DOI: 10.1021/jm000481x
BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin L1


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.0400 -58.8n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0410 -58.7n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin V


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0630n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0680 -57.4n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.0890n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.110n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.120n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19775
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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0.140 -55.7n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


Article DOI: 10.1021/jm000481x
BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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0.160 -55.3n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-12-13-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-19-25(39(48)49)10-11-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.240n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244170
PNG
(CHEMBL4082941 | US10533010, Example I-351)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc2c(cccc12)C(O)=O
Show InChI InChI=1S/C40H38Cl2N4O4/c1-22-20-26(21-23(2)36(22)42)50-19-8-13-29-30-15-16-32(41)35(34-24(3)43-44(5)25(34)4)37(30)46-18-9-17-45(39(47)38(29)46)33-14-7-10-27-28(33)11-6-12-31(27)40(48)49/h6-7,10-12,14-16,20-21H,8-9,13,17-19H2,1-5H3,(H,48,49)
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0.310n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.320n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.350n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160014
PNG
(CHEMBL3785866)
Show SMILES Cc1n[nH]c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O
Show InChI InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
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0.360n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.370n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086706
PNG
(CHEMBL3426335)
Show SMILES COCCCc1c(C(O)=O)n(CCN2CCOCC2)c2c(cccc12)-c1c(C)nn(C)c1COc1ccc(cc1)N1CCN(CC1)S(=O)(=O)N(C)C
Show InChI InChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
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0.454n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Mcl-1 (unknown origin) incubated for 60 mins by TR-FRET-binding affinity assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244152
PNG
(CHEMBL4061061)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2c(cccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-12-26-27-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(27)46-16-9-15-45(38(47)37(26)46)31-20-43(5)35-28(31)10-7-11-29(35)39(48)49/h7,10-11,13-14,18-20H,8-9,12,15-17H2,1-6H3,(H,48,49)
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0.460n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Human cathepsin L


J Med Chem 44: 1380-95 (2001)


Article DOI: 10.1021/jm000481x
BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
MCL1-BAK1 complex


(Homo sapiens (Human))
BDBM50244142
PNG
(CHEMBL4086356 | US10533010, Example I-240)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2n(C)ccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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0.5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method


Bioorg Med Chem 25: 3087-3092 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50066647
PNG
(CHEMBL113724 | {(S)-3-Methyl-1-[3-oxo-1-(4-phenoxy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244142
PNG
(CHEMBL4086356 | US10533010, Example I-240)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2n(C)ccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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0.5n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037121
PNG
(2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(=O)C(C)C
Show InChI InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition constant against recombinant HIV-1 protease


J Med Chem 37: 3100-7 (1994)


Article DOI: 10.1021/jm00045a015
BindingDB Entry DOI: 10.7270/Q2T72GG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19808
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H44N4O7/c1-22(2)16-26(35-32(41)43-20-24-12-8-6-9-13-24)30(39)34-27-18-37(19-29(27)38)31(40)28(17-23(3)4)36(5)33(42)44-21-25-14-10-7-11-15-25/h6-15,22-23,26-28H,16-21H2,1-5H3,(H,34,39)(H,35,41)/t26-,27?,28-/m0/s1
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0.600 -52.1n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin L1


(Homo sapiens (Human))
BDBM19775
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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0.630 -52.0n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-12-13-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-19-25(39(48)49)10-11-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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0.630n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244151
PNG
(CHEMBL4083870 | US10533010, Example I-345)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc2c(cn(C)c12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49)
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0.650n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244168
PNG
(CHEMBL4073496 | US10533010, Example I-239)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(C(O)=O)c2ccn(C)c2c1
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-28-29-10-11-31(40)34(33-23(3)42-44(6)24(33)4)36(29)46-14-8-13-45(38(47)37(28)46)25-19-30(39(48)49)27-12-15-43(5)32(27)20-25/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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0.700n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037124
PNG
((R)-2-{(R)-2-[(S)-4-((S)-2-Benzyloxycarbonylamino-...)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NCC(O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C36H44N4O8/c1-23(2)31(35(45)46)40-34(44)29(20-26-15-9-5-10-16-26)37-21-30(41)32(42)28(19-25-13-7-4-8-14-25)39-33(43)24(3)38-36(47)48-22-27-17-11-6-12-18-27/h4-18,23-24,28-31,37,41H,19-22H2,1-3H3,(H,38,47)(H,39,43)(H,40,44)(H,45,46)/t24-,28-,29+,30?,31+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition constant against recombinant HIV-1 protease


J Med Chem 37: 3100-7 (1994)


Article DOI: 10.1021/jm00045a015
BindingDB Entry DOI: 10.7270/Q2T72GG9
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408519
PNG
(CHEMBL115357)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244144
PNG
(CHEMBL4063862 | US10533010, Example I-363)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2OCOc12)C(O)=O
Show InChI InChI=1S/C37H36Cl2N4O6/c1-19-14-24(15-20(2)32(19)39)47-13-6-8-25-26-9-10-27(38)31(30-21(3)40-41(5)22(30)4)33(26)43-12-7-11-42(36(44)34(25)43)28-16-23(37(45)46)17-29-35(28)49-18-48-29/h9-10,14-17H,6-8,11-13,18H2,1-5H3,(H,45,46)
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0.770n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160023
PNG
(CHEMBL3785263)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O
Show InChI InChI=1S/C31H30Cl2N4O7S/c1-15-13-19(14-16(2)27(15)33)43-12-6-7-20-21-8-9-22(32)26(25-17(3)35-37(5)18(25)4)28(21)34-29(20)30(38)36-45(41,42)24-11-10-23(44-24)31(39)40/h8-11,13-14,34H,6-7,12H2,1-5H3,(H,36,38)(H,39,40)
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0.780n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061017
PNG
(CHEMBL3393547)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(NC2CC3CCC2C3)n1
Show InChI InChI=1S/C16H25N5/c1-17-13-5-7-21(10-13)15-4-6-18-16(20-15)19-14-9-11-2-3-12(14)8-11/h4,6,11-14,17H,2-3,5,7-10H2,1H3,(H,18,19,20)/t11?,12?,13-,14?/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor


Bioorg Med Chem Lett 25: 956-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.027
BindingDB Entry DOI: 10.7270/Q2639RDD
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408522
PNG
(CHEMBL126820)
Show SMILES CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244170
PNG
(CHEMBL4082941 | US10533010, Example I-351)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc2c(cccc12)C(O)=O
Show InChI InChI=1S/C40H38Cl2N4O4/c1-22-20-26(21-23(2)36(22)42)50-19-8-13-29-30-15-16-32(41)35(34-24(3)43-44(5)25(34)4)37(30)46-18-9-17-45(39(47)38(29)46)33-14-7-10-27-28(33)11-6-12-31(27)40(48)49/h6-7,10-12,14-16,20-21H,8-9,13,17-19H2,1-5H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244168
PNG
(CHEMBL4073496 | US10533010, Example I-239)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(C(O)=O)c2ccn(C)c2c1
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-28-29-10-11-31(40)34(33-23(3)42-44(6)24(33)4)36(29)46-14-8-13-45(38(47)37(28)46)25-19-30(39(48)49)27-12-15-43(5)32(27)20-25/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408520
PNG
(CHEMBL126352)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159997
PNG
(CHEMBL3785426)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NC2Cc3ccccc3C2)c1
Show InChI InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
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1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-12-13-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-19-25(39(48)49)10-11-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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1 -50.9n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-12-13-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-19-25(39(48)49)10-11-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244152
PNG
(CHEMBL4061061)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2c(cccc12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-12-26-27-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(27)46-16-9-15-45(38(47)37(26)46)31-20-43(5)35-28(31)10-7-11-29(35)39(48)49/h7,10-11,13-14,18-20H,8-9,12,15-17H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244151
PNG
(CHEMBL4083870 | US10533010, Example I-345)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc2c(cn(C)c12)C(O)=O
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244145
PNG
(CHEMBL4101866 | US10533010, Example I-108)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(C(O)=O)c2cccnc12
Show InChI InChI=1S/C39H37Cl2N5O4/c1-21-19-25(20-22(2)34(21)41)50-18-7-10-27-28-11-13-30(40)33(32-23(3)43-44(5)24(32)4)36(28)46-17-8-16-45(38(47)37(27)46)31-14-12-29(39(48)49)26-9-6-15-42-35(26)31/h6,9,11-15,19-20H,7-8,10,16-18H2,1-5H3,(H,48,49)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061098
PNG
(CHEMBL3393534 | US9732087, 1)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(NC2CC3CCC2C3)c1
Show InChI InChI=1S/C17H26N4/c1-18-14-5-7-21(11-14)15-4-6-19-17(10-15)20-16-9-12-2-3-13(16)8-12/h4,6,10,12-14,16,18H,2-3,5,7-9,11H2,1H3,(H,19,20)/t12?,13?,14-,16?/m1/s1
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1n/an/an/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor


Bioorg Med Chem Lett 25: 956-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.027
BindingDB Entry DOI: 10.7270/Q2639RDD
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244129
PNG
(CHEMBL4070674 | US10533010, Example I-199)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cncc(c1)C(O)=O
Show InChI InChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45)
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<1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL...


J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
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