Found 1296 hits with Last Name = 'rossanese' and Initial = 'ow' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244153
(CHEMBL4087636 | US11596639, Example 68)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 |(29.33,-42.13,;27.86,-41.66,;27.38,-40.2,;25.84,-40.2,;24.93,-38.96,;25.37,-41.67,;23.91,-42.15,;26.62,-42.57,;26.63,-44.11,;25.3,-44.88,;23.96,-44.12,;25.3,-46.43,;26.63,-47.2,;27.96,-46.43,;29.44,-46.91,;29.91,-48.37,;31.42,-48.69,;31.9,-50.16,;33.4,-50.48,;33.88,-51.94,;35.38,-52.25,;35.86,-53.71,;37.37,-54.03,;34.83,-54.87,;35.31,-56.33,;33.32,-54.55,;32.29,-55.69,;32.85,-53.08,;30.35,-45.65,;31.91,-45.71,;32.52,-47.13,;32.93,-44.54,;32.64,-43.01,;31.27,-42.27,;29.85,-42.89,;29.44,-44.4,;27.96,-44.88,;34.41,-44.94,;35.62,-43.97,;36.91,-44.81,;38.34,-44.26,;36.5,-46.29,;37.34,-47.58,;36.64,-48.94,;35.1,-49.02,;34.27,-47.73,;34.97,-46.37,;37.48,-50.23,;39.02,-50.15,;36.79,-51.6,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244170
(CHEMBL4082941 | US10533010, Example I-351 | US1120...)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 |(67.52,-23.94,;66.05,-23.47,;65.57,-22,;64.03,-22.01,;63.12,-20.77,;63.56,-23.47,;62.1,-23.96,;64.81,-24.38,;64.82,-25.92,;63.49,-26.69,;62.15,-25.92,;63.49,-28.24,;64.82,-29.01,;66.15,-28.24,;67.63,-28.72,;68.1,-30.18,;69.61,-30.5,;70.09,-31.97,;71.59,-32.29,;72.07,-33.75,;73.57,-34.06,;74.05,-35.52,;75.56,-35.84,;73.02,-36.68,;73.5,-38.14,;71.51,-36.35,;70.48,-37.5,;71.04,-34.89,;68.54,-27.46,;70.1,-27.52,;70.71,-28.94,;71.11,-26.35,;70.83,-24.82,;69.46,-24.08,;68.04,-24.7,;67.63,-26.21,;66.15,-26.69,;72.6,-26.75,;73.68,-25.66,;75.16,-26.05,;75.57,-27.55,;74.47,-28.63,;74.87,-30.1,;73.8,-31.19,;72.31,-30.8,;71.91,-29.32,;72.99,-28.23,;76.36,-30.5,;77.44,-29.4,;76.76,-31.98,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50160014
(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 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50086706
(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 |(6.12,5.96,;5.74,4.79,;4.23,4.48,;3.75,3.01,;2.24,2.7,;1.76,1.24,;2.66,.02,;4.2,.04,;4.83,-1.02,;4.8,1.11,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.25,;5.2,-7.4,;3.69,-7.08,;3.21,-5.62,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-1.02,-3.09,;.23,-3.96,;1.4,-3.56,;-.23,-5.43,;-1.77,-5.45,;-2.48,-6.45,;-2.26,-3.99,;-3.73,-3.52,;-4.87,-4.56,;-6.33,-4.09,;-7.48,-5.12,;-8.94,-4.65,;-9.27,-3.14,;-8.12,-2.11,;-6.66,-2.58,;-10.73,-2.67,;-11.88,-3.7,;-13.34,-3.23,;-13.66,-1.72,;-12.52,-.69,;-11.05,-1.16,;-15.13,-1.25,;-15.39,-.04,;-16.3,-.87,;-16.27,-2.28,;-17.45,-1.9,;-16.02,-3.48,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.454 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL4061061 | US11596639, Example 74)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 |(9.09,-43.19,;7.62,-42.72,;7.14,-41.25,;5.6,-41.26,;4.69,-40.01,;5.13,-42.72,;3.67,-43.2,;6.38,-43.63,;6.39,-45.17,;5.06,-45.94,;3.73,-45.17,;5.06,-47.49,;6.39,-48.26,;7.73,-47.49,;9.2,-47.97,;9.68,-49.43,;11.18,-49.75,;11.66,-51.21,;13.17,-51.53,;13.64,-53,;15.14,-53.31,;15.62,-54.77,;17.13,-55.08,;14.59,-55.92,;15.07,-57.39,;13.08,-55.6,;12.05,-56.75,;12.61,-54.14,;10.11,-46.71,;11.67,-46.77,;12.28,-48.19,;12.69,-45.6,;12.4,-44.07,;11.03,-43.33,;9.61,-43.95,;9.2,-45.46,;7.72,-45.94,;14.17,-46,;15.38,-45.02,;16.67,-45.86,;18.11,-45.31,;16.27,-47.35,;17.1,-48.63,;16.41,-50,;14.87,-50.08,;14.03,-48.79,;14.73,-47.43,;18.64,-48.55,;19.33,-47.18,;19.48,-49.84,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244142
(CHEMBL4086356 | US10533010, Example I-240 | US1120...)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 |(28.45,-6,;26.98,-5.52,;26.5,-4.06,;24.96,-4.06,;24.05,-2.82,;24.49,-5.53,;23.03,-6.01,;25.74,-6.43,;25.75,-7.98,;24.42,-8.75,;23.09,-7.98,;24.42,-10.29,;25.75,-11.06,;27.08,-10.29,;28.56,-10.77,;29.04,-12.24,;30.54,-12.56,;31.02,-14.02,;32.52,-14.34,;33,-15.81,;34.5,-16.12,;34.98,-17.58,;36.49,-17.89,;33.95,-18.73,;34.43,-20.2,;32.44,-18.41,;31.41,-19.55,;31.97,-16.95,;29.47,-9.51,;31.03,-9.58,;31.64,-10.99,;32.05,-8.4,;31.76,-6.87,;30.39,-6.14,;28.97,-6.76,;28.56,-8.26,;27.08,-8.74,;33.53,-8.8,;34.61,-7.71,;36.09,-8.11,;36.5,-9.6,;35.4,-10.69,;35.48,-12.22,;36.77,-13.06,;34.05,-12.77,;33.08,-11.57,;33.92,-10.29,;37.18,-7.02,;36.78,-5.53,;38.67,-7.41,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244153
(CHEMBL4087636 | US11596639, Example 68)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 |(29.33,-42.13,;27.86,-41.66,;27.38,-40.2,;25.84,-40.2,;24.93,-38.96,;25.37,-41.67,;23.91,-42.15,;26.62,-42.57,;26.63,-44.11,;25.3,-44.88,;23.96,-44.12,;25.3,-46.43,;26.63,-47.2,;27.96,-46.43,;29.44,-46.91,;29.91,-48.37,;31.42,-48.69,;31.9,-50.16,;33.4,-50.48,;33.88,-51.94,;35.38,-52.25,;35.86,-53.71,;37.37,-54.03,;34.83,-54.87,;35.31,-56.33,;33.32,-54.55,;32.29,-55.69,;32.85,-53.08,;30.35,-45.65,;31.91,-45.71,;32.52,-47.13,;32.93,-44.54,;32.64,-43.01,;31.27,-42.27,;29.85,-42.89,;29.44,-44.4,;27.96,-44.88,;34.41,-44.94,;35.62,-43.97,;36.91,-44.81,;38.34,-44.26,;36.5,-46.29,;37.34,-47.58,;36.64,-48.94,;35.1,-49.02,;34.27,-47.73,;34.97,-46.37,;37.48,-50.23,;39.02,-50.15,;36.79,-51.6,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244151
(CHEMBL4083870 | US10533010, Example I-345 | US1120...)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 |(47.37,-23.92,;45.91,-23.45,;45.43,-21.99,;43.89,-21.99,;42.98,-20.75,;43.41,-23.46,;41.95,-23.94,;44.66,-24.36,;44.67,-25.91,;43.34,-26.68,;42.01,-25.91,;43.34,-28.22,;44.68,-28.99,;46.01,-28.22,;47.48,-28.7,;47.96,-30.17,;49.47,-30.49,;49.94,-31.95,;51.45,-32.27,;51.93,-33.73,;53.43,-34.05,;53.91,-35.51,;55.41,-35.82,;52.87,-36.66,;53.35,-38.12,;51.37,-36.34,;50.34,-37.48,;50.89,-34.88,;48.39,-27.44,;49.95,-27.51,;50.56,-28.92,;50.97,-26.33,;50.68,-24.8,;49.31,-24.07,;47.89,-24.69,;47.48,-26.19,;46.01,-26.67,;52.46,-26.73,;53.53,-25.64,;55.02,-26.04,;55.42,-27.53,;54.33,-28.62,;54.4,-30.15,;52.97,-30.7,;52.01,-29.5,;50.51,-29.9,;52.84,-28.22,;55.7,-30.99,;57.07,-30.29,;55.61,-32.53,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244168
(CHEMBL4073496 | US10533010, Example I-239 | US1120...)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 |(8.69,-5.59,;7.22,-5.12,;6.74,-3.66,;5.2,-3.66,;4.29,-2.42,;4.73,-5.13,;3.26,-5.61,;5.98,-6.03,;5.98,-7.57,;4.66,-8.35,;3.32,-7.58,;4.65,-9.89,;5.99,-10.66,;7.32,-9.89,;8.8,-10.37,;9.27,-11.83,;10.78,-12.15,;11.25,-13.62,;12.76,-13.94,;13.24,-15.4,;14.74,-15.71,;15.22,-17.17,;16.73,-17.49,;14.19,-18.33,;14.66,-19.79,;12.68,-18.01,;11.65,-19.15,;12.2,-16.54,;9.71,-9.11,;11.26,-9.17,;11.87,-10.59,;12.28,-8,;11.99,-6.47,;10.63,-5.73,;9.2,-6.35,;8.8,-7.86,;7.32,-8.34,;13.77,-8.4,;14.85,-7.31,;16.33,-7.7,;17.42,-6.61,;17.02,-5.13,;18.91,-7.01,;16.73,-9.2,;18.1,-9.9,;17.85,-11.43,;16.33,-11.66,;15.63,-13.03,;15.64,-10.28,;14.16,-9.88,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244144
(CHEMBL4063862 | US10533010, Example I-363 | US1120...)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 |(71.14,-5.68,;69.67,-5.21,;69.19,-3.75,;67.65,-3.75,;66.74,-2.51,;67.18,-5.22,;65.72,-5.7,;68.43,-6.12,;68.44,-7.67,;67.11,-8.44,;65.78,-7.67,;67.11,-9.98,;68.44,-10.75,;69.77,-9.98,;71.25,-10.46,;71.73,-11.93,;73.23,-12.25,;73.71,-13.71,;75.22,-14.03,;75.69,-15.49,;77.19,-15.81,;77.67,-17.27,;79.18,-17.58,;76.64,-18.42,;77.12,-19.88,;75.13,-18.1,;74.1,-19.24,;74.66,-16.64,;72.16,-9.2,;73.72,-9.27,;74.33,-10.68,;74.74,-8.09,;74.45,-6.56,;73.08,-5.83,;71.66,-6.45,;71.25,-7.95,;69.77,-8.43,;76.22,-8.49,;77.3,-7.4,;78.78,-7.8,;79.19,-9.29,;78.1,-10.37,;78.19,-11.91,;76.75,-12.47,;75.78,-11.27,;76.61,-9.98,;79.87,-6.71,;79.47,-5.22,;81.36,-7.1,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50160023
(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 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50465552
(CHEMBL4291641 | US10501466, Example B29)Show SMILES COc1cc(cc(OC)c1C)C(=O)N[C@@H]1CCc2ccc(cc12)-c1cn2CCCc2n1 |r| Show InChI InChI=1S/C25H27N3O3/c1-15-22(30-2)12-18(13-23(15)31-3)25(29)27-20-9-8-16-6-7-17(11-19(16)20)21-14-28-10-4-5-24(28)26-21/h6-7,11-14,20H,4-5,8-10H2,1-3H3,(H,27,29)/t20-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.902 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL... |
J Med Chem 61: 5623-5642 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00375
BindingDB Entry DOI: 10.7270/Q2KD21KT |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50159997
(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 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.32,5.64,;13.64,7.14,;14.98,7.91,;14.96,9.47,;13.62,10.23,;12.28,9.44,;12.3,7.9,;11.17,6.86,;8.78,2.77,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Lysine-specific demethylase 5B
(Homo sapiens (Human)) | BDBM50513361
(CHEMBL4567766)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2cccc(c2)-c2cccnc2)cn1 Show InChI InChI=1S/C28H27N7O/c36-28-25-6-11-30-27(26(25)31-19-32-28)35-18-20(16-33-35)7-12-34-13-8-21(9-14-34)22-3-1-4-23(15-22)24-5-2-10-29-17-24/h1-6,10-11,15-19,21H,7-9,12-14H2,(H,31,32,36) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM5B (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244151
(CHEMBL4083870 | US10533010, Example I-345 | US1120...)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 |(47.37,-23.92,;45.91,-23.45,;45.43,-21.99,;43.89,-21.99,;42.98,-20.75,;43.41,-23.46,;41.95,-23.94,;44.66,-24.36,;44.67,-25.91,;43.34,-26.68,;42.01,-25.91,;43.34,-28.22,;44.68,-28.99,;46.01,-28.22,;47.48,-28.7,;47.96,-30.17,;49.47,-30.49,;49.94,-31.95,;51.45,-32.27,;51.93,-33.73,;53.43,-34.05,;53.91,-35.51,;55.41,-35.82,;52.87,-36.66,;53.35,-38.12,;51.37,-36.34,;50.34,-37.48,;50.89,-34.88,;48.39,-27.44,;49.95,-27.51,;50.56,-28.92,;50.97,-26.33,;50.68,-24.8,;49.31,-24.07,;47.89,-24.69,;47.48,-26.19,;46.01,-26.67,;52.46,-26.73,;53.53,-25.64,;55.02,-26.04,;55.42,-27.53,;54.33,-28.62,;54.4,-30.15,;52.97,-30.7,;52.01,-29.5,;50.51,-29.9,;52.84,-28.22,;55.7,-30.99,;57.07,-30.29,;55.61,-32.53,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244145
(CHEMBL4101866 | US10533010, Example I-108 | US1120...)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 |(26.17,-23.93,;24.7,-23.46,;24.22,-22,;22.68,-22,;21.77,-20.76,;22.21,-23.47,;20.75,-23.95,;23.46,-24.37,;23.47,-25.91,;22.14,-26.69,;20.81,-25.92,;22.14,-28.23,;23.47,-29,;24.81,-28.23,;26.28,-28.71,;26.76,-30.17,;28.26,-30.49,;28.74,-31.96,;30.25,-32.28,;30.72,-33.74,;32.22,-34.05,;32.7,-35.51,;34.21,-35.83,;31.67,-36.67,;32.15,-38.13,;30.16,-36.35,;29.13,-37.49,;29.69,-34.88,;27.19,-27.45,;28.75,-27.51,;29.36,-28.93,;29.77,-26.34,;29.48,-24.81,;28.11,-24.07,;26.69,-24.69,;26.28,-26.2,;24.8,-26.68,;31.25,-26.74,;32.33,-25.65,;33.82,-26.04,;34.22,-27.54,;35.71,-27.94,;36.8,-26.85,;36.1,-29.43,;33.12,-28.62,;33.52,-30.1,;32.45,-31.18,;30.96,-30.79,;30.56,-29.31,;31.64,-28.22,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244144
(CHEMBL4063862 | US10533010, Example I-363 | US1120...)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 |(71.14,-5.68,;69.67,-5.21,;69.19,-3.75,;67.65,-3.75,;66.74,-2.51,;67.18,-5.22,;65.72,-5.7,;68.43,-6.12,;68.44,-7.67,;67.11,-8.44,;65.78,-7.67,;67.11,-9.98,;68.44,-10.75,;69.77,-9.98,;71.25,-10.46,;71.73,-11.93,;73.23,-12.25,;73.71,-13.71,;75.22,-14.03,;75.69,-15.49,;77.19,-15.81,;77.67,-17.27,;79.18,-17.58,;76.64,-18.42,;77.12,-19.88,;75.13,-18.1,;74.1,-19.24,;74.66,-16.64,;72.16,-9.2,;73.72,-9.27,;74.33,-10.68,;74.74,-8.09,;74.45,-6.56,;73.08,-5.83,;71.66,-6.45,;71.25,-7.95,;69.77,-8.43,;76.22,-8.49,;77.3,-7.4,;78.78,-7.8,;79.19,-9.29,;78.1,-10.37,;78.19,-11.91,;76.75,-12.47,;75.78,-11.27,;76.61,-9.98,;79.87,-6.71,;79.47,-5.22,;81.36,-7.1,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244142
(CHEMBL4086356 | US10533010, Example I-240 | US1120...)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 |(28.45,-6,;26.98,-5.52,;26.5,-4.06,;24.96,-4.06,;24.05,-2.82,;24.49,-5.53,;23.03,-6.01,;25.74,-6.43,;25.75,-7.98,;24.42,-8.75,;23.09,-7.98,;24.42,-10.29,;25.75,-11.06,;27.08,-10.29,;28.56,-10.77,;29.04,-12.24,;30.54,-12.56,;31.02,-14.02,;32.52,-14.34,;33,-15.81,;34.5,-16.12,;34.98,-17.58,;36.49,-17.89,;33.95,-18.73,;34.43,-20.2,;32.44,-18.41,;31.41,-19.55,;31.97,-16.95,;29.47,-9.51,;31.03,-9.58,;31.64,-10.99,;32.05,-8.4,;31.76,-6.87,;30.39,-6.14,;28.97,-6.76,;28.56,-8.26,;27.08,-8.74,;33.53,-8.8,;34.61,-7.71,;36.09,-8.11,;36.5,-9.6,;35.4,-10.69,;35.48,-12.22,;36.77,-13.06,;34.05,-12.77,;33.08,-11.57,;33.92,-10.29,;37.18,-7.02,;36.78,-5.53,;38.67,-7.41,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244170
(CHEMBL4082941 | US10533010, Example I-351 | US1120...)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 |(67.52,-23.94,;66.05,-23.47,;65.57,-22,;64.03,-22.01,;63.12,-20.77,;63.56,-23.47,;62.1,-23.96,;64.81,-24.38,;64.82,-25.92,;63.49,-26.69,;62.15,-25.92,;63.49,-28.24,;64.82,-29.01,;66.15,-28.24,;67.63,-28.72,;68.1,-30.18,;69.61,-30.5,;70.09,-31.97,;71.59,-32.29,;72.07,-33.75,;73.57,-34.06,;74.05,-35.52,;75.56,-35.84,;73.02,-36.68,;73.5,-38.14,;71.51,-36.35,;70.48,-37.5,;71.04,-34.89,;68.54,-27.46,;70.1,-27.52,;70.71,-28.94,;71.11,-26.35,;70.83,-24.82,;69.46,-24.08,;68.04,-24.7,;67.63,-26.21,;66.15,-26.69,;72.6,-26.75,;73.68,-25.66,;75.16,-26.05,;75.57,-27.55,;74.47,-28.63,;74.87,-30.1,;73.8,-31.19,;72.31,-30.8,;71.91,-29.32,;72.99,-28.23,;76.36,-30.5,;77.44,-29.4,;76.76,-31.98,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244168
(CHEMBL4073496 | US10533010, Example I-239 | US1120...)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 |(8.69,-5.59,;7.22,-5.12,;6.74,-3.66,;5.2,-3.66,;4.29,-2.42,;4.73,-5.13,;3.26,-5.61,;5.98,-6.03,;5.98,-7.57,;4.66,-8.35,;3.32,-7.58,;4.65,-9.89,;5.99,-10.66,;7.32,-9.89,;8.8,-10.37,;9.27,-11.83,;10.78,-12.15,;11.25,-13.62,;12.76,-13.94,;13.24,-15.4,;14.74,-15.71,;15.22,-17.17,;16.73,-17.49,;14.19,-18.33,;14.66,-19.79,;12.68,-18.01,;11.65,-19.15,;12.2,-16.54,;9.71,-9.11,;11.26,-9.17,;11.87,-10.59,;12.28,-8,;11.99,-6.47,;10.63,-5.73,;9.2,-6.35,;8.8,-7.86,;7.32,-8.34,;13.77,-8.4,;14.85,-7.31,;16.33,-7.7,;17.42,-6.61,;17.02,-5.13,;18.91,-7.01,;16.73,-9.2,;18.1,-9.9,;17.85,-11.43,;16.33,-11.66,;15.63,-13.03,;15.64,-10.28,;14.16,-9.88,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244153
(CHEMBL4087636 | US11596639, Example 68)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 |(29.33,-42.13,;27.86,-41.66,;27.38,-40.2,;25.84,-40.2,;24.93,-38.96,;25.37,-41.67,;23.91,-42.15,;26.62,-42.57,;26.63,-44.11,;25.3,-44.88,;23.96,-44.12,;25.3,-46.43,;26.63,-47.2,;27.96,-46.43,;29.44,-46.91,;29.91,-48.37,;31.42,-48.69,;31.9,-50.16,;33.4,-50.48,;33.88,-51.94,;35.38,-52.25,;35.86,-53.71,;37.37,-54.03,;34.83,-54.87,;35.31,-56.33,;33.32,-54.55,;32.29,-55.69,;32.85,-53.08,;30.35,-45.65,;31.91,-45.71,;32.52,-47.13,;32.93,-44.54,;32.64,-43.01,;31.27,-42.27,;29.85,-42.89,;29.44,-44.4,;27.96,-44.88,;34.41,-44.94,;35.62,-43.97,;36.91,-44.81,;38.34,-44.26,;36.5,-46.29,;37.34,-47.58,;36.64,-48.94,;35.1,-49.02,;34.27,-47.73,;34.97,-46.37,;37.48,-50.23,;39.02,-50.15,;36.79,-51.6,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244153
(CHEMBL4087636 | US11596639, Example 68)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 |(29.33,-42.13,;27.86,-41.66,;27.38,-40.2,;25.84,-40.2,;24.93,-38.96,;25.37,-41.67,;23.91,-42.15,;26.62,-42.57,;26.63,-44.11,;25.3,-44.88,;23.96,-44.12,;25.3,-46.43,;26.63,-47.2,;27.96,-46.43,;29.44,-46.91,;29.91,-48.37,;31.42,-48.69,;31.9,-50.16,;33.4,-50.48,;33.88,-51.94,;35.38,-52.25,;35.86,-53.71,;37.37,-54.03,;34.83,-54.87,;35.31,-56.33,;33.32,-54.55,;32.29,-55.69,;32.85,-53.08,;30.35,-45.65,;31.91,-45.71,;32.52,-47.13,;32.93,-44.54,;32.64,-43.01,;31.27,-42.27,;29.85,-42.89,;29.44,-44.4,;27.96,-44.88,;34.41,-44.94,;35.62,-43.97,;36.91,-44.81,;38.34,-44.26,;36.5,-46.29,;37.34,-47.58,;36.64,-48.94,;35.1,-49.02,;34.27,-47.73,;34.97,-46.37,;37.48,-50.23,;39.02,-50.15,;36.79,-51.6,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)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 |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244129
(CHEMBL4070674 | US10533010, Example I-199 | US1120...)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 |(24.13,-44.36,;22.67,-43.89,;22.19,-42.43,;20.65,-42.43,;19.74,-41.19,;20.17,-43.9,;18.71,-44.38,;21.42,-44.8,;21.43,-46.35,;20.1,-47.12,;18.77,-46.35,;20.1,-48.66,;21.44,-49.43,;22.77,-48.66,;24.24,-49.14,;24.72,-50.61,;26.23,-50.93,;26.7,-52.39,;28.21,-52.71,;28.68,-54.17,;30.18,-54.49,;30.67,-55.95,;32.17,-56.26,;29.63,-57.1,;30.11,-58.56,;28.13,-56.78,;27.1,-57.92,;27.65,-55.32,;25.15,-47.88,;26.71,-47.95,;27.32,-49.36,;27.73,-46.77,;27.44,-45.24,;26.07,-44.51,;24.65,-45.13,;24.24,-46.63,;22.77,-47.11,;29.22,-47.17,;30.29,-46.08,;31.78,-46.48,;32.18,-47.97,;31.09,-49.06,;29.6,-48.66,;31.48,-50.55,;32.97,-50.95,;30.39,-51.63,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244130
(CHEMBL4097235 | US10533010, Example I-200 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(ccn1)C(O)=O |(40.39,-44.88,;38.93,-44.41,;38.45,-42.95,;36.91,-42.95,;36,-41.71,;36.44,-44.42,;34.97,-44.9,;37.69,-45.32,;37.69,-46.87,;36.37,-47.64,;35.03,-46.87,;36.36,-49.18,;37.7,-49.95,;39.03,-49.18,;40.51,-49.66,;40.98,-51.13,;42.49,-51.45,;42.96,-52.91,;44.47,-53.23,;44.95,-54.69,;46.45,-55.01,;46.93,-56.47,;48.43,-56.78,;45.9,-57.62,;46.37,-59.08,;44.39,-57.3,;43.36,-58.44,;43.91,-55.83,;41.42,-48.4,;42.97,-48.47,;43.58,-49.88,;43.99,-47.29,;43.7,-45.76,;42.34,-45.03,;40.91,-45.65,;40.5,-47.15,;39.03,-47.63,;45.48,-47.69,;45.87,-49.18,;47.35,-49.58,;48.44,-48.49,;48.04,-47,;46.56,-46.6,;47.75,-51.07,;49.23,-51.47,;46.65,-52.15,)| Show InChI InChI=1S/C35H35Cl2N5O4/c1-19-16-24(17-20(2)31(19)37)46-15-6-8-25-26-9-10-27(36)30(29-21(3)39-40(5)22(29)4)32(26)42-14-7-13-41(34(43)33(25)42)28-18-23(35(44)45)11-12-38-28/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50465552
(CHEMBL4291641 | US10501466, Example B29)Show SMILES COc1cc(cc(OC)c1C)C(=O)N[C@@H]1CCc2ccc(cc12)-c1cn2CCCc2n1 |r| Show InChI InChI=1S/C25H27N3O3/c1-15-22(30-2)12-18(13-23(15)31-3)25(29)27-20-9-8-16-6-7-17(11-19(16)20)21-14-28-10-4-5-24(28)26-21/h6-7,11-14,20H,4-5,8-10H2,1-3H3,(H,27,29)/t20-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL... |
J Med Chem 61: 5623-5642 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00375
BindingDB Entry DOI: 10.7270/Q2KD21KT |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244152
(CHEMBL4061061 | US11596639, Example 74)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 |(9.09,-43.19,;7.62,-42.72,;7.14,-41.25,;5.6,-41.26,;4.69,-40.01,;5.13,-42.72,;3.67,-43.2,;6.38,-43.63,;6.39,-45.17,;5.06,-45.94,;3.73,-45.17,;5.06,-47.49,;6.39,-48.26,;7.73,-47.49,;9.2,-47.97,;9.68,-49.43,;11.18,-49.75,;11.66,-51.21,;13.17,-51.53,;13.64,-53,;15.14,-53.31,;15.62,-54.77,;17.13,-55.08,;14.59,-55.92,;15.07,-57.39,;13.08,-55.6,;12.05,-56.75,;12.61,-54.14,;10.11,-46.71,;11.67,-46.77,;12.28,-48.19,;12.69,-45.6,;12.4,-44.07,;11.03,-43.33,;9.61,-43.95,;9.2,-45.46,;7.72,-45.94,;14.17,-46,;15.38,-45.02,;16.67,-45.86,;18.11,-45.31,;16.27,-47.35,;17.1,-48.63,;16.41,-50,;14.87,-50.08,;14.03,-48.79,;14.73,-47.43,;18.64,-48.55,;19.33,-47.18,;19.48,-49.84,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 5B
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM5B (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244128
(CHEMBL4067325 | US11596639, Example 43)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cc(ccn4)C(O)=O)CCCn3c12 |(49.46,-24.69,;48,-24.22,;47.52,-22.76,;45.98,-22.76,;45.07,-21.52,;45.5,-24.23,;44.04,-24.71,;46.75,-25.13,;46.76,-26.68,;45.43,-27.45,;44.1,-26.68,;45.43,-28.99,;46.76,-29.76,;48.1,-28.99,;49.57,-29.47,;50.05,-30.93,;51.55,-31.25,;52.03,-32.72,;53.54,-33.04,;54.01,-34.5,;55.51,-34.81,;55.99,-36.27,;57.5,-36.59,;54.96,-37.43,;55.44,-38.89,;53.45,-37.11,;52.42,-38.25,;52.98,-35.64,;50.48,-28.21,;52.04,-28.28,;52.65,-29.69,;53.06,-27.1,;54.55,-27.5,;55.64,-26.41,;57.12,-26.82,;58.21,-25.73,;57.82,-24.24,;56.32,-23.84,;55.24,-24.93,;59.7,-26.13,;60.79,-25.05,;60.1,-27.62,;52.77,-25.57,;51.4,-24.83,;49.98,-25.46,;49.57,-26.96,;48.1,-27.44,)| Show InChI InChI=1S/C36H37Cl2N5O4/c1-20-16-26(17-21(2)32(20)38)47-15-6-8-27-28-9-10-29(37)31(30-22(3)40-41(5)23(30)4)33(28)43-14-7-13-42(35(44)34(27)43)19-25-18-24(36(45)46)11-12-39-25/h9-12,16-18H,6-8,13-15,19H2,1-5H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244170
(CHEMBL4082941 | US10533010, Example I-351 | US1120...)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 |(67.52,-23.94,;66.05,-23.47,;65.57,-22,;64.03,-22.01,;63.12,-20.77,;63.56,-23.47,;62.1,-23.96,;64.81,-24.38,;64.82,-25.92,;63.49,-26.69,;62.15,-25.92,;63.49,-28.24,;64.82,-29.01,;66.15,-28.24,;67.63,-28.72,;68.1,-30.18,;69.61,-30.5,;70.09,-31.97,;71.59,-32.29,;72.07,-33.75,;73.57,-34.06,;74.05,-35.52,;75.56,-35.84,;73.02,-36.68,;73.5,-38.14,;71.51,-36.35,;70.48,-37.5,;71.04,-34.89,;68.54,-27.46,;70.1,-27.52,;70.71,-28.94,;71.11,-26.35,;70.83,-24.82,;69.46,-24.08,;68.04,-24.7,;67.63,-26.21,;66.15,-26.69,;72.6,-26.75,;73.68,-25.66,;75.16,-26.05,;75.57,-27.55,;74.47,-28.63,;74.87,-30.1,;73.8,-31.19,;72.31,-30.8,;71.91,-29.32,;72.99,-28.23,;76.36,-30.5,;77.44,-29.4,;76.76,-31.98,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50159996
(CHEMBL3786327)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(NCCc2ccccc2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.37,5.5,;14.12,6.85,;15.66,6.87,;16.41,8.22,;15.62,9.54,;14.08,9.52,;13.33,8.17,;8.78,2.77,)| Show InChI InChI=1S/C39H40Cl2N6O4S/c1-23-20-28(21-24(2)36(23)41)51-19-9-12-30-31-13-14-32(40)35(34-25(3)45-47(5)26(34)4)37(31)44-38(30)39(48)46-52(49,50)29-16-18-43-33(22-29)42-17-15-27-10-7-6-8-11-27/h6-8,10-11,13-14,16,18,20-22,44H,9,12,15,17,19H2,1-5H3,(H,42,43)(H,46,48) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50244183
(CHEMBL4104170 | US10533010, Example I-175 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(cc1)C(O)=O |(55.31,-43.87,;53.85,-43.4,;53.37,-41.94,;51.83,-41.94,;50.92,-40.7,;51.35,-43.41,;49.89,-43.89,;52.6,-44.31,;52.61,-45.86,;51.28,-46.63,;49.95,-45.86,;51.28,-48.17,;52.61,-48.94,;53.95,-48.17,;55.42,-48.65,;55.9,-50.11,;57.41,-50.43,;57.88,-51.9,;59.39,-52.22,;59.86,-53.68,;61.36,-54,;61.84,-55.45,;63.35,-55.77,;60.81,-56.61,;61.29,-58.07,;59.31,-56.29,;58.27,-57.43,;58.83,-54.82,;56.33,-47.39,;57.89,-47.46,;58.5,-48.87,;58.91,-46.28,;58.62,-44.75,;57.25,-44.01,;55.83,-44.64,;55.42,-46.14,;53.95,-46.62,;60.4,-46.68,;60.78,-48.17,;62.27,-48.57,;63.36,-47.48,;62.96,-45.98,;61.47,-45.59,;64.85,-47.88,;65.94,-46.79,;65.25,-49.37,)| Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-18-26(19-21(2)32(20)38)46-17-6-8-27-28-13-14-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-16-7-15-41(35(43)34(27)42)25-11-9-24(10-12-25)36(44)45/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244129
(CHEMBL4070674 | US10533010, Example I-199 | US1120...)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 |(24.13,-44.36,;22.67,-43.89,;22.19,-42.43,;20.65,-42.43,;19.74,-41.19,;20.17,-43.9,;18.71,-44.38,;21.42,-44.8,;21.43,-46.35,;20.1,-47.12,;18.77,-46.35,;20.1,-48.66,;21.44,-49.43,;22.77,-48.66,;24.24,-49.14,;24.72,-50.61,;26.23,-50.93,;26.7,-52.39,;28.21,-52.71,;28.68,-54.17,;30.18,-54.49,;30.67,-55.95,;32.17,-56.26,;29.63,-57.1,;30.11,-58.56,;28.13,-56.78,;27.1,-57.92,;27.65,-55.32,;25.15,-47.88,;26.71,-47.95,;27.32,-49.36,;27.73,-46.77,;27.44,-45.24,;26.07,-44.51,;24.65,-45.13,;24.24,-46.63,;22.77,-47.11,;29.22,-47.17,;30.29,-46.08,;31.78,-46.48,;32.18,-47.97,;31.09,-49.06,;29.6,-48.66,;31.48,-50.55,;32.97,-50.95,;30.39,-51.63,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244152
(CHEMBL4061061 | US11596639, Example 74)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 |(9.09,-43.19,;7.62,-42.72,;7.14,-41.25,;5.6,-41.26,;4.69,-40.01,;5.13,-42.72,;3.67,-43.2,;6.38,-43.63,;6.39,-45.17,;5.06,-45.94,;3.73,-45.17,;5.06,-47.49,;6.39,-48.26,;7.73,-47.49,;9.2,-47.97,;9.68,-49.43,;11.18,-49.75,;11.66,-51.21,;13.17,-51.53,;13.64,-53,;15.14,-53.31,;15.62,-54.77,;17.13,-55.08,;14.59,-55.92,;15.07,-57.39,;13.08,-55.6,;12.05,-56.75,;12.61,-54.14,;10.11,-46.71,;11.67,-46.77,;12.28,-48.19,;12.69,-45.6,;12.4,-44.07,;11.03,-43.33,;9.61,-43.95,;9.2,-45.46,;7.72,-45.94,;14.17,-46,;15.38,-45.02,;16.67,-45.86,;18.11,-45.31,;16.27,-47.35,;17.1,-48.63,;16.41,-50,;14.87,-50.08,;14.03,-48.79,;14.73,-47.43,;18.64,-48.55,;19.33,-47.18,;19.48,-49.84,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244145
(CHEMBL4101866 | US10533010, Example I-108 | US1120...)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 |(26.17,-23.93,;24.7,-23.46,;24.22,-22,;22.68,-22,;21.77,-20.76,;22.21,-23.47,;20.75,-23.95,;23.46,-24.37,;23.47,-25.91,;22.14,-26.69,;20.81,-25.92,;22.14,-28.23,;23.47,-29,;24.81,-28.23,;26.28,-28.71,;26.76,-30.17,;28.26,-30.49,;28.74,-31.96,;30.25,-32.28,;30.72,-33.74,;32.22,-34.05,;32.7,-35.51,;34.21,-35.83,;31.67,-36.67,;32.15,-38.13,;30.16,-36.35,;29.13,-37.49,;29.69,-34.88,;27.19,-27.45,;28.75,-27.51,;29.36,-28.93,;29.77,-26.34,;29.48,-24.81,;28.11,-24.07,;26.69,-24.69,;26.28,-26.2,;24.8,-26.68,;31.25,-26.74,;32.33,-25.65,;33.82,-26.04,;34.22,-27.54,;35.71,-27.94,;36.8,-26.85,;36.1,-29.43,;33.12,-28.62,;33.52,-30.1,;32.45,-31.18,;30.96,-30.79,;30.56,-29.31,;31.64,-28.22,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244151
(CHEMBL4083870 | US10533010, Example I-345 | US1120...)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 |(47.37,-23.92,;45.91,-23.45,;45.43,-21.99,;43.89,-21.99,;42.98,-20.75,;43.41,-23.46,;41.95,-23.94,;44.66,-24.36,;44.67,-25.91,;43.34,-26.68,;42.01,-25.91,;43.34,-28.22,;44.68,-28.99,;46.01,-28.22,;47.48,-28.7,;47.96,-30.17,;49.47,-30.49,;49.94,-31.95,;51.45,-32.27,;51.93,-33.73,;53.43,-34.05,;53.91,-35.51,;55.41,-35.82,;52.87,-36.66,;53.35,-38.12,;51.37,-36.34,;50.34,-37.48,;50.89,-34.88,;48.39,-27.44,;49.95,-27.51,;50.56,-28.92,;50.97,-26.33,;50.68,-24.8,;49.31,-24.07,;47.89,-24.69,;47.48,-26.19,;46.01,-26.67,;52.46,-26.73,;53.53,-25.64,;55.02,-26.04,;55.42,-27.53,;54.33,-28.62,;54.4,-30.15,;52.97,-30.7,;52.01,-29.5,;50.51,-29.9,;52.84,-28.22,;55.7,-30.99,;57.07,-30.29,;55.61,-32.53,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244143
(CHEMBL4064897 | US10533010, Example I-251 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2ccn(C)c12)C(O)=O |(50.87,-5.98,;49.4,-5.51,;48.92,-4.04,;47.38,-4.05,;46.48,-2.81,;46.91,-5.52,;45.45,-6,;48.16,-6.42,;48.17,-7.96,;46.84,-8.73,;45.51,-7.96,;46.84,-10.28,;48.17,-11.05,;49.51,-10.28,;50.98,-10.76,;51.46,-12.22,;52.96,-12.54,;53.44,-14.01,;54.95,-14.33,;55.42,-15.79,;56.92,-16.1,;57.4,-17.56,;58.91,-17.88,;56.37,-18.72,;56.85,-20.18,;54.86,-18.39,;53.83,-19.54,;54.39,-16.93,;51.89,-9.5,;53.45,-9.56,;54.06,-10.98,;54.47,-8.39,;54.18,-6.86,;52.81,-6.12,;51.39,-6.74,;50.98,-8.25,;49.51,-8.73,;55.96,-8.79,;57.03,-7.7,;58.52,-8.09,;58.92,-9.59,;57.82,-10.67,;57.9,-12.2,;56.47,-12.75,;55.51,-11.56,;54.01,-11.95,;56.34,-10.27,;59.6,-7,;59.2,-5.52,;61.09,-7.4,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-27(18-22(2)34(21)41)50-16-7-9-28-29-10-11-30(40)33(32-23(3)42-44(6)24(32)4)36(29)46-14-8-13-45(38(47)37(28)46)31-20-26(39(48)49)19-25-12-15-43(5)35(25)31/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 5B
(Homo sapiens (Human)) | BDBM50513360
(CHEMBL4573390)Show SMILES CC1(CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1)c1cccc(Cl)c1 Show InChI InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM5B (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 5B
(Homo sapiens (Human)) | BDBM50151923
(CHEMBL3774537)Show SMILES Clc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
| PDB
Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM5B (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244152
(CHEMBL4061061 | US11596639, Example 74)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 |(9.09,-43.19,;7.62,-42.72,;7.14,-41.25,;5.6,-41.26,;4.69,-40.01,;5.13,-42.72,;3.67,-43.2,;6.38,-43.63,;6.39,-45.17,;5.06,-45.94,;3.73,-45.17,;5.06,-47.49,;6.39,-48.26,;7.73,-47.49,;9.2,-47.97,;9.68,-49.43,;11.18,-49.75,;11.66,-51.21,;13.17,-51.53,;13.64,-53,;15.14,-53.31,;15.62,-54.77,;17.13,-55.08,;14.59,-55.92,;15.07,-57.39,;13.08,-55.6,;12.05,-56.75,;12.61,-54.14,;10.11,-46.71,;11.67,-46.77,;12.28,-48.19,;12.69,-45.6,;12.4,-44.07,;11.03,-43.33,;9.61,-43.95,;9.2,-45.46,;7.72,-45.94,;14.17,-46,;15.38,-45.02,;16.67,-45.86,;18.11,-45.31,;16.27,-47.35,;17.1,-48.63,;16.41,-50,;14.87,-50.08,;14.03,-48.79,;14.73,-47.43,;18.64,-48.55,;19.33,-47.18,;19.48,-49.84,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148863
(CHEMBL3769721 | US10533010, Example I-177 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O |(-2.97,6.8,;-1.74,6.82,;-.84,8.07,;.63,7.6,;1.62,8.33,;.63,6.06,;1.63,5.34,;-.82,5.6,;-1.28,4.13,;-2.78,3.79,;-3.62,4.7,;-3.29,2.24,;-2.24,1.12,;-.72,1.5,;.52,.64,;.55,-.9,;1.9,-1.64,;1.93,-3.18,;3.28,-3.93,;3.31,-5.47,;4.65,-6.22,;4.68,-7.76,;5.76,-8.35,;3.36,-8.55,;3.38,-9.78,;2.01,-7.8,;.96,-8.44,;1.99,-6.26,;1.74,1.56,;3.17,1,;3.26,-.23,;4.51,1.78,;4.73,3.25,;3.69,4.39,;2.14,4.29,;1.28,2.98,;-.24,2.98,;5.78,.92,;7.14,1.66,;8.45,.86,;8.42,-.68,;7.07,-1.42,;5.76,-.62,;7.04,-2.96,;8.09,-3.6,;5.96,-3.55,)| Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244168
(CHEMBL4073496 | US10533010, Example I-239 | US1120...)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 |(8.69,-5.59,;7.22,-5.12,;6.74,-3.66,;5.2,-3.66,;4.29,-2.42,;4.73,-5.13,;3.26,-5.61,;5.98,-6.03,;5.98,-7.57,;4.66,-8.35,;3.32,-7.58,;4.65,-9.89,;5.99,-10.66,;7.32,-9.89,;8.8,-10.37,;9.27,-11.83,;10.78,-12.15,;11.25,-13.62,;12.76,-13.94,;13.24,-15.4,;14.74,-15.71,;15.22,-17.17,;16.73,-17.49,;14.19,-18.33,;14.66,-19.79,;12.68,-18.01,;11.65,-19.15,;12.2,-16.54,;9.71,-9.11,;11.26,-9.17,;11.87,-10.59,;12.28,-8,;11.99,-6.47,;10.63,-5.73,;9.2,-6.35,;8.8,-7.86,;7.32,-8.34,;13.77,-8.4,;14.85,-7.31,;16.33,-7.7,;17.42,-6.61,;17.02,-5.13,;18.91,-7.01,;16.73,-9.2,;18.1,-9.9,;17.85,-11.43,;16.33,-11.66,;15.63,-13.03,;15.64,-10.28,;14.16,-9.88,)| 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) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
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