Found 296 hits with Last Name = 'jeon' and Initial = 'ko' 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)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.0300 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.0300 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.0300 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521465
(CHEMBL4449014 | US11596639, Example 88)Show SMILES C[C@@H]1CN(c2cn(C)c3cc(ccc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(7.6,-25.05,;8.51,-26.3,;10.05,-26.14,;10.96,-27.38,;12.49,-27.38,;13.4,-26.13,;14.86,-26.6,;16.1,-25.69,;14.86,-28.13,;16.01,-29.15,;15.7,-30.65,;14.24,-31.13,;13.09,-30.11,;13.41,-28.61,;16.85,-31.67,;16.54,-33.18,;18.31,-31.18,;10.33,-28.79,;11.23,-30.04,;8.8,-28.95,;7.89,-30.2,;7.88,-31.73,;9.21,-32.52,;9.19,-34.06,;10.52,-34.84,;10.5,-36.38,;11.82,-37.15,;11.81,-38.69,;13.15,-39.47,;10.47,-39.45,;10.46,-40.99,;9.14,-38.67,;7.8,-39.43,;9.16,-37.13,;6.43,-29.72,;5.09,-30.5,;3.76,-29.73,;3.76,-28.19,;2.43,-27.42,;5.09,-27.42,;5.08,-24.52,;3.83,-23.62,;2.37,-24.1,;4.3,-22.15,;5.84,-22.15,;6.74,-20.9,;6.32,-23.61,;7.79,-24.08,;6.43,-28.18,;7.89,-27.7,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-12-13-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-17-25(39(48)49)10-11-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0810 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | 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)) | BDBM429076
(US10533010, Example I-174 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cc(C(O)=O)c2ccn(C)c2c1 |r,wD:1.0,(-1.71,6.23,;-1.32,4.75,;.22,4.91,;1.12,3.66,;.49,2.25,;1.26,.92,;-1.04,2.09,;-1.94,.85,;-1.54,-.64,;-.06,-1.04,;.34,-2.53,;1.83,-2.93,;2.23,-4.41,;3.72,-4.81,;4.11,-6.3,;5.6,-6.7,;3.03,-7.39,;3.42,-8.88,;1.54,-6.99,;.45,-8.08,;1.14,-5.5,;-3.41,1.32,;-4.74,.55,;-6.07,1.32,;-6.07,2.86,;-7.41,3.63,;-4.74,3.63,;-4.74,5.17,;-3.49,6.08,;-2.16,5.31,;-3.97,7.54,;-5.51,7.54,;-6.28,8.88,;-5.99,6.08,;-7.32,5.31,;-3.41,2.86,;-1.94,3.34,;2.66,3.66,;3.43,2.33,;4.97,2.33,;5.74,.99,;4.97,-.34,;7.28,.99,;5.74,3.66,;7.25,3.98,;7.41,5.51,;6,6.14,;5.6,7.63,;4.97,4.99,;3.43,4.99,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-28-29-10-11-31(40)34(33-23(4)42-44(7)24(33)5)36(29)46-22(3)19-45(38(47)37(28)46)25-17-30(39(48)49)27-12-13-43(6)32(27)18-25/h10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.210 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.25 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FR... |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.25 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FR... |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.25 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FR... |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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
| 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)) | BDBM50521467
(CHEMBL4525487 | US11596639, Example 63)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cccc2c(cccc12)C(O)=O |r,wD:1.0,(77,-4.92,;77.91,-6.17,;79.44,-6.01,;80.35,-7.25,;79.72,-8.66,;80.62,-9.91,;78.2,-8.82,;77.29,-10.07,;77.27,-11.6,;78.6,-12.39,;78.59,-13.93,;79.91,-14.71,;79.9,-16.25,;81.22,-17.02,;81.21,-18.56,;82.55,-19.34,;79.86,-19.33,;79.85,-20.87,;78.54,-18.54,;77.2,-19.3,;78.55,-17,;75.82,-9.59,;74.49,-10.37,;73.16,-9.6,;73.16,-8.06,;71.82,-7.29,;74.49,-7.29,;74.48,-4.39,;73.23,-3.49,;71.76,-3.97,;73.7,-2.02,;75.24,-2.02,;76.14,-.77,;75.72,-3.48,;77.19,-3.95,;75.82,-8.05,;77.29,-7.57,;81.89,-7.25,;82.64,-5.92,;84.17,-5.91,;84.96,-7.24,;84.2,-8.56,;84.98,-9.87,;84.23,-11.21,;82.69,-11.23,;81.91,-9.91,;82.66,-8.57,;86.52,-9.85,;87.3,-11.18,;87.27,-8.51,)| Show InChI InChI=1S/C40H38Cl2N4O4/c1-21-18-26(19-22(2)36(21)42)50-17-9-13-29-30-15-16-32(41)35(34-24(4)43-44(6)25(34)5)37(30)46-23(3)20-45(39(47)38(29)46)33-14-8-10-27-28(33)11-7-12-31(27)40(48)49/h7-8,10-12,14-16,18-19,23H,9,13,17,20H2,1-6H3,(H,48,49)/t23-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.330 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | 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)) | BDBM50521465
(CHEMBL4449014 | US11596639, Example 88)Show SMILES C[C@@H]1CN(c2cn(C)c3cc(ccc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(7.6,-25.05,;8.51,-26.3,;10.05,-26.14,;10.96,-27.38,;12.49,-27.38,;13.4,-26.13,;14.86,-26.6,;16.1,-25.69,;14.86,-28.13,;16.01,-29.15,;15.7,-30.65,;14.24,-31.13,;13.09,-30.11,;13.41,-28.61,;16.85,-31.67,;16.54,-33.18,;18.31,-31.18,;10.33,-28.79,;11.23,-30.04,;8.8,-28.95,;7.89,-30.2,;7.88,-31.73,;9.21,-32.52,;9.19,-34.06,;10.52,-34.84,;10.5,-36.38,;11.82,-37.15,;11.81,-38.69,;13.15,-39.47,;10.47,-39.45,;10.46,-40.99,;9.14,-38.67,;7.8,-39.43,;9.16,-37.13,;6.43,-29.72,;5.09,-30.5,;3.76,-29.73,;3.76,-28.19,;2.43,-27.42,;5.09,-27.42,;5.08,-24.52,;3.83,-23.62,;2.37,-24.1,;4.3,-22.15,;5.84,-22.15,;6.74,-20.9,;6.32,-23.61,;7.79,-24.08,;6.43,-28.18,;7.89,-27.7,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-12-13-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-17-25(39(48)49)10-11-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.380 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FR... |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521468
(CHEMBL4524392 | US11596639, Example 33)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cc(cc2OCOc12)C(O)=O |r,wD:1.0,(55.68,-4.87,;56.59,-6.12,;58.12,-5.96,;59.03,-7.21,;58.4,-8.61,;59.3,-9.86,;56.88,-8.77,;55.97,-10.02,;55.95,-11.56,;57.28,-12.34,;57.27,-13.88,;58.59,-14.66,;58.58,-16.2,;59.9,-16.98,;59.89,-18.51,;61.23,-19.29,;58.54,-19.28,;58.53,-20.82,;57.22,-18.49,;55.88,-19.25,;57.23,-16.96,;54.5,-9.55,;53.17,-10.33,;51.84,-9.56,;51.84,-8.01,;50.5,-7.24,;53.17,-7.24,;53.16,-4.34,;51.91,-3.44,;50.44,-3.92,;52.38,-1.98,;53.92,-1.97,;54.82,-.72,;54.4,-3.44,;55.87,-3.91,;54.5,-8,;55.97,-7.53,;60.57,-7.2,;61.32,-5.87,;62.85,-5.86,;63.64,-7.2,;62.88,-8.52,;63.36,-9.97,;62.13,-10.88,;60.88,-9.99,;61.34,-8.53,;63.62,-4.52,;62.84,-3.2,;65.16,-4.51,)| Show InChI InChI=1S/C37H36Cl2N4O6/c1-18-12-24(13-19(2)32(18)39)47-11-7-8-25-26-9-10-27(38)31(30-21(4)40-41(6)22(30)5)33(26)43-20(3)16-42(36(44)34(25)43)28-14-23(37(45)46)15-29-35(28)49-17-48-29/h9-10,12-15,20H,7-8,11,16-17H2,1-6H3,(H,45,46)/t20-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.420 | 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | BDBM50521467
(CHEMBL4525487 | US11596639, Example 63)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cccc2c(cccc12)C(O)=O |r,wD:1.0,(77,-4.92,;77.91,-6.17,;79.44,-6.01,;80.35,-7.25,;79.72,-8.66,;80.62,-9.91,;78.2,-8.82,;77.29,-10.07,;77.27,-11.6,;78.6,-12.39,;78.59,-13.93,;79.91,-14.71,;79.9,-16.25,;81.22,-17.02,;81.21,-18.56,;82.55,-19.34,;79.86,-19.33,;79.85,-20.87,;78.54,-18.54,;77.2,-19.3,;78.55,-17,;75.82,-9.59,;74.49,-10.37,;73.16,-9.6,;73.16,-8.06,;71.82,-7.29,;74.49,-7.29,;74.48,-4.39,;73.23,-3.49,;71.76,-3.97,;73.7,-2.02,;75.24,-2.02,;76.14,-.77,;75.72,-3.48,;77.19,-3.95,;75.82,-8.05,;77.29,-7.57,;81.89,-7.25,;82.64,-5.92,;84.17,-5.91,;84.96,-7.24,;84.2,-8.56,;84.98,-9.87,;84.23,-11.21,;82.69,-11.23,;81.91,-9.91,;82.66,-8.57,;86.52,-9.85,;87.3,-11.18,;87.27,-8.51,)| Show InChI InChI=1S/C40H38Cl2N4O4/c1-21-18-26(19-22(2)36(21)42)50-17-9-13-29-30-15-16-32(41)35(34-24(4)43-44(6)25(34)5)37(30)46-23(3)20-45(39(47)38(29)46)33-14-8-10-27-28(33)11-7-12-31(27)40(48)49/h7-8,10-12,14-16,18-19,23H,9,13,17,20H2,1-6H3,(H,48,49)/t23-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FR... |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429057
(US10533010, Example I-154 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(Cc2ccc(cc2)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(-.86,5.12,;-.46,3.63,;1.07,3.8,;1.98,2.55,;3.47,2.95,;3.87,4.44,;5.35,4.83,;5.75,6.32,;4.68,7.46,;3.18,7.01,;2.78,5.52,;5.08,8.95,;3.99,10.04,;6.56,9.35,;1.35,1.14,;2.12,-.19,;-.18,.98,;-1.08,-.26,;-.68,-1.75,;.8,-2.15,;1.2,-3.64,;2.69,-4.04,;3.09,-5.52,;4.57,-5.92,;4.97,-7.41,;6.46,-7.81,;3.88,-8.5,;4.28,-9.99,;2.4,-8.1,;1.31,-9.19,;2,-6.61,;-2.55,.21,;-3.88,-.56,;-5.22,.21,;-5.22,1.75,;-6.55,2.52,;-3.88,2.52,;-3.88,4.06,;-2.64,4.97,;-1.3,4.2,;-3.11,6.43,;-4.65,6.43,;-5.42,7.76,;-5.13,4.97,;-6.46,4.2,;-2.55,1.75,;-1.08,2.23,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-20-16-27(17-21(2)33(20)39)47-15-7-8-28-29-13-14-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-11-26(12-10-25)37(45)46/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | 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)) | 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)) | 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 | |
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)) | 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)) | 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 | |
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)) | 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)) | BDBM429055
(US10533010, Example I-152 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(Cc2ccc(o2)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(-2.21,6.92,;-1.82,5.43,;-.28,5.59,;.62,4.35,;2.11,4.74,;3.2,3.66,;2.96,2.13,;4.33,1.44,;5.46,2.52,;4.72,3.9,;6.98,2.28,;7.95,3.47,;7.53,.84,;-.01,2.94,;.76,1.61,;-1.54,2.78,;-2.44,1.53,;-2.04,.04,;-3.16,-1.01,;-2.81,-2.51,;-3.93,-3.57,;-3.57,-5.07,;-4.7,-6.12,;-4.34,-7.62,;-5.46,-8.68,;-2.87,-8.06,;-2.51,-9.56,;-1.74,-7.01,;-.27,-7.45,;-2.1,-5.51,;-3.91,2.01,;-5.24,1.24,;-6.57,2.01,;-6.57,3.55,;-7.91,4.32,;-5.24,4.32,;-5.24,5.86,;-3.99,6.76,;-2.66,5.99,;-4.47,8.23,;-6.01,8.23,;-6.78,9.56,;-6.49,6.76,;-7.82,5.99,;-3.91,3.55,;-2.44,4.02,)| Show InChI InChI=1S/C35H36Cl2N4O5/c1-18-14-24(15-19(2)31(18)37)45-13-7-8-25-26-10-11-27(36)30(29-21(4)38-39(6)22(29)5)32(26)41-20(3)16-40(34(42)33(25)41)17-23-9-12-28(46-23)35(43)44/h9-12,14-15,20H,7-8,13,16-17H2,1-6H3,(H,43,44)/t20-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | 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)) | BDBM429058
(US10533010, Example I-155 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(Cc2cccc(c2)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(-1.75,6.01,;-1.35,4.52,;.18,4.68,;1.09,3.44,;2.58,3.84,;2.98,5.33,;1.89,6.41,;2.29,7.9,;3.77,8.3,;4.92,7.23,;4.46,5.72,;6.4,7.62,;6.8,9.11,;7.49,6.54,;.46,2.03,;1.23,.7,;-1.07,1.87,;-1.97,.63,;-1.57,-.86,;-.09,-1.26,;.31,-2.75,;1.8,-3.15,;2.2,-4.63,;3.69,-5.03,;4.08,-6.52,;5.57,-6.92,;2.99,-7.61,;3.39,-9.1,;1.51,-7.21,;.42,-8.3,;1.11,-5.72,;-3.44,1.1,;-4.77,.33,;-6.11,1.1,;-6.11,2.64,;-7.44,3.41,;-4.77,3.41,;-4.77,4.95,;-3.53,5.86,;-2.19,5.09,;-4,7.32,;-5.54,7.32,;-6.31,8.65,;-6.02,5.86,;-7.35,5.09,;-3.44,2.64,;-1.97,3.12,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-20-15-27(16-21(2)33(20)39)47-14-8-11-28-29-12-13-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-7-10-26(17-25)37(45)46/h7,9-10,12-13,15-17,22H,8,11,14,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| 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-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
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)) | 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)) | 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)) | BDBM429072
(US10533010, Example I-170 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cc(cc2n(C)ccc12)C(O)=O |r,wD:1.0,(-1.65,6.23,;-1.25,4.75,;.28,4.91,;1.18,3.66,;.56,2.25,;1.33,.92,;-.97,2.09,;-1.88,.85,;-1.48,-.64,;.01,-1.04,;.41,-2.53,;1.89,-2.93,;2.29,-4.41,;3.78,-4.81,;4.18,-6.3,;5.67,-6.7,;3.09,-7.39,;3.49,-8.88,;1.6,-6.99,;.51,-8.08,;1.2,-5.5,;-3.34,1.32,;-4.68,.55,;-6.01,1.32,;-6.01,2.86,;-7.34,3.63,;-4.68,3.63,;-4.68,5.17,;-3.43,6.08,;-2.1,5.31,;-3.91,7.54,;-5.45,7.54,;-6.22,8.88,;-5.92,6.08,;-7.26,5.31,;-3.34,2.86,;-1.88,3.34,;2.72,3.66,;3.49,2.33,;5.03,2.33,;5.8,3.66,;5.03,4.99,;5.51,6.46,;6.84,7.23,;4.26,7.36,;3.02,6.46,;3.49,4.99,;5.8,.99,;5.03,-.34,;7.34,.99,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-10-11-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)19-45(38(47)37(27)46)32-18-25(39(48)49)17-31-29(32)12-13-43(31)6/h10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429074
(US10533010, Example I-172 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1ccc(cc1)C(O)=O |r,wD:1.0,(-2.04,6.23,;-1.64,4.75,;-.11,4.91,;.8,3.66,;.17,2.25,;.94,.92,;-1.36,2.09,;-2.26,.85,;-1.87,-.64,;-.38,-1.04,;.02,-2.53,;1.51,-2.93,;1.91,-4.41,;3.39,-4.81,;3.79,-6.3,;5.28,-6.7,;2.7,-7.39,;3.1,-8.88,;1.22,-6.99,;.13,-8.08,;.82,-5.5,;-3.73,1.32,;-5.06,.55,;-6.4,1.32,;-6.4,2.86,;-7.73,3.63,;-5.06,3.63,;-5.06,5.17,;-3.82,6.08,;-2.48,5.31,;-4.29,7.54,;-5.83,7.54,;-6.6,8.88,;-6.31,6.08,;-7.64,5.31,;-3.73,2.86,;-2.26,3.34,;2.34,3.66,;3.11,2.33,;4.65,2.33,;5.47,3.66,;4.65,4.99,;3.11,4.99,;7.01,3.66,;7.78,2.33,;7.78,4.99,)| Show InChI InChI=1S/C36H36Cl2N4O4/c1-19-16-26(17-20(2)32(19)38)46-15-7-8-27-28-13-14-29(37)31(30-22(4)39-40(6)23(30)5)33(28)42-21(3)18-41(35(43)34(27)42)25-11-9-24(10-12-25)36(44)45/h9-14,16-17,21H,7-8,15,18H2,1-6H3,(H,44,45)/t21-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| 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-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | |
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