Found 73 hits of kd data for polymerid = 3929 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)) | BDBM203875
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(C)c12 |(.34,-2.6,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;2.77,.94,;3.86,-.15,;3.86,2.02,;.32,-.31,;1.22,-1.52,;-1.14,.17,)| Show InChI InChI=1S/C36H34BN3O7/c1-22-33(31(38-40(22)3)21-47-25-16-17-30(37(44)45)24(19-25)20-41)29-13-7-12-27-28(35(36(42)43)39(2)34(27)29)14-8-18-46-32-15-6-10-23-9-4-5-11-26(23)32/h4-7,9-13,15-17,19-20,44-45H,8,14,18,21H2,1-3H3,(H,42,43) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.0100 | n/a | n/a | n/a | n/a | n/a |
Eberhard Karls University T£bingen
Curated by ChEMBL
| Assay Description
Binding affinity to MCl-1 (unknown origin) assessed as binding affinity constant for state two |
J Med Chem 62: 5673-5724 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01153
BindingDB Entry DOI: 10.7270/Q2959MWN |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM203869
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)| Show InChI InChI=1S/C35H32BN3O7/c1-21-32(30(38-39(21)2)20-46-24-15-16-29(36(43)44)23(18-24)19-40)28-12-6-11-26-27(34(35(41)42)37-33(26)28)13-7-17-45-31-14-5-9-22-8-3-4-10-25(22)31/h3-6,8-12,14-16,18-19,37,43-44H,7,13,17,20H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.0180 | n/a | n/a | n/a | n/a | n/a |
Eberhard Karls University T£bingen
Curated by ChEMBL
| Assay Description
Binding affinity to MCl-1 (unknown origin) assessed as binding affinity constant for state two |
J Med Chem 62: 5673-5724 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01153
BindingDB Entry DOI: 10.7270/Q2959MWN |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM203875
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(C)c12 |(.34,-2.6,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;2.77,.94,;3.86,-.15,;3.86,2.02,;.32,-.31,;1.22,-1.52,;-1.14,.17,)| Show InChI InChI=1S/C36H34BN3O7/c1-22-33(31(38-40(22)3)21-47-25-16-17-30(37(44)45)24(19-25)20-41)29-13-7-12-27-28(35(36(42)43)39(2)34(27)29)14-8-18-46-32-15-6-10-23-9-4-5-11-26(23)32/h4-7,9-13,15-17,19-20,44-45H,8,14,18,21H2,1-3H3,(H,42,43) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a |
Eberhard Karls University T£bingen
Curated by ChEMBL
| Assay Description
Binding affinity to MCl-1 (unknown origin) assessed as binding affinity constant for state one |
J Med Chem 62: 5673-5724 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01153
BindingDB Entry DOI: 10.7270/Q2959MWN |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM203869
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)| Show InChI InChI=1S/C35H32BN3O7/c1-21-32(30(38-39(21)2)20-46-24-15-16-29(36(43)44)23(18-24)19-40)28-12-6-11-26-27(34(35(41)42)37-33(26)28)13-7-17-45-31-14-5-9-22-8-3-4-10-25(22)31/h3-6,8-12,14-16,18-19,37,43-44H,7,13,17,20H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a |
Eberhard Karls University T£bingen
Curated by ChEMBL
| Assay Description
Binding affinity to MCl-1 (unknown origin) assessed as binding affinity constant for state one |
J Med Chem 62: 5673-5724 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01153
BindingDB Entry DOI: 10.7270/Q2959MWN |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50591659
(CHEMBL5196373)Show SMILES CN1CCN(CCOc2ccc(-c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnn5CC(F)(F)F)C(O)=O)c34)-c3ccco3)c(C)c2Cl)CC1 |r,wU:21.21,(9.12,2.97,;7.64,2.57,;6.55,3.66,;5.06,3.26,;4.66,1.78,;3.17,1.38,;2.08,2.47,;.6,2.07,;.2,.58,;-1.29,.18,;-1.69,-1.3,;-.6,-2.39,;-1,-3.88,;-.09,-5.12,;-1,-6.37,;-2.46,-5.89,;-3.79,-6.66,;-5.13,-5.9,;-5.13,-4.35,;-3.79,-3.58,;-3.79,-2.04,;-5.13,-1.27,;-5.13,.27,;-6.46,1.04,;-7.79,.27,;-9.12,1.03,;-9.12,2.57,;-7.8,3.34,;-6.46,2.58,;-5.13,3.35,;-3.79,2.58,;-2.46,3.35,;-1.05,2.73,;-.02,3.87,;-.79,5.2,;-2.3,4.88,;-3.39,5.97,;-4.87,5.57,;-5.96,6.66,;-5.96,4.48,;-4.48,4.09,;-6.46,-2.04,;-7.79,-1.27,;-6.46,-3.58,;-2.46,-4.35,;1.45,-5.12,;2.35,-3.88,;3.81,-4.35,;3.81,-5.89,;2.35,-6.37,;.89,-1.99,;1.98,-3.08,;1.28,-.5,;2.77,-.1,;5.75,.69,;7.24,1.09,)| | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113038
BindingDB Entry DOI: 10.7270/Q2B28081 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519614
(CHEMBL4439276)Show SMILES CN1CCN(CCOc2ccc(-c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnn5CC(F)(F)F)C(O)=O)c34)-c3ccc(F)o3)c(C)c2Cl)CC1 |r,wD:21.21,(19.44,-4.89,;18.41,-6.03,;18.89,-7.5,;17.87,-8.64,;16.35,-8.32,;15.33,-9.47,;15.81,-10.94,;14.78,-12.09,;15.27,-13.55,;16.78,-13.86,;17.26,-15.32,;16.23,-16.47,;16.71,-17.93,;15.81,-19.18,;16.72,-20.42,;18.18,-19.94,;19.51,-20.71,;20.85,-19.94,;20.85,-18.39,;19.51,-17.62,;19.51,-16.08,;20.84,-15.31,;20.83,-13.77,;22.16,-13,;23.49,-13.77,;24.82,-12.99,;24.82,-11.45,;23.47,-10.69,;22.15,-11.46,;20.81,-10.71,;20.79,-9.17,;22.12,-8.38,;23.53,-9,;24.55,-7.84,;23.76,-6.51,;22.26,-6.85,;21.1,-5.83,;21.09,-4.29,;22.42,-3.51,;19.76,-3.52,;21.09,-2.75,;22.17,-16.08,;23.5,-15.3,;22.18,-17.62,;18.17,-18.4,;14.27,-19.19,;13.36,-17.95,;11.89,-18.43,;11.9,-19.97,;10.66,-20.88,;13.37,-20.44,;14.73,-16.16,;13.7,-17.31,;14.24,-14.71,;12.73,-14.4,;15.87,-6.87,;16.9,-5.72,)| Show InChI InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/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
| n/a | n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50508937
(CHEMBL4448046)Show SMILES Cn1nc2CSCc3nn(C)c(Cl)c3-c3c(Cl)ccc4c(CCCOc5cc(SCc1c2)cc1ccccc51)c(C(O)=O)n(C)c34 Show InChI InChI=1S/C34H31Cl2N5O3S2/c1-39-31-25-10-11-26(35)29(31)30-27(38-41(3)33(30)36)18-45-16-20-14-21(40(2)37-20)17-46-22-13-19-7-4-5-8-23(19)28(15-22)44-12-6-9-24(25)32(39)34(42)43/h4-5,7-8,10-11,13-15H,6,9,12,16-18H2,1-3H3,(H,42,43) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) by SPR assay |
J Med Chem 62: 9418-9437 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50576622
(CHEMBL4850731)Show SMILES CC(=O)c1ccc(cc1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.230 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to human partial length MCL1 (D172N to R329 residues) expressed in bacterial expression system by BCL2SCAN assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM218795
(130E7 | Ac-λIAQELRRIGDEFNAYYARR-NH2)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(CNC(=O)CCl)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C110H171ClN36O32/c1-11-54(5)86(146-97(170)68(25-19-43-126-110(121)122)137-93(166)67(24-18-42-125-109(119)120)138-100(173)72(44-53(3)4)142-95(168)70(35-38-83(155)156)139-94(167)69(34-37-79(112)151)136-90(163)58(9)131-106(179)87(55(6)12-2)147-104(177)78(132-59(10)148)51-127-81(153)50-111)105(178)128-52-82(154)133-77(49-85(159)160)103(176)140-71(36-39-84(157)158)96(169)143-75(45-60-20-14-13-15-21-60)102(175)145-76(48-80(113)152)99(172)130-57(8)91(164)141-74(47-62-28-32-64(150)33-29-62)101(174)144-73(46-61-26-30-63(149)31-27-61)98(171)129-56(7)89(162)135-66(23-17-41-124-108(117)118)92(165)134-65(88(114)161)22-16-40-123-107(115)116/h13-15,20-21,26-33,53-58,65-78,86-87,149-150H,11-12,16-19,22-25,34-52H2,1-10H3,(H2,112,151)(H2,113,152)(H2,114,161)(H,127,153)(H,128,178)(H,129,171)(H,130,172)(H,131,179)(H,132,148)(H,133,154)(H,134,165)(H,135,162)(H,136,163)(H,137,166)(H,138,173)(H,139,167)(H,140,176)(H,141,164)(H,142,168)(H,143,169)(H,144,174)(H,145,175)(H,146,170)(H,147,177)(H,155,156)(H,157,158)(H,159,160)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t54-,55-,56-,57-,58-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78?,86-,87-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2 | n/a | n/a | n/a | 7.4 | 25 |
University of California, Riverside
| Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth... |
ACS Chem Biol 12: 444-455 (2017)
Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50239363
(CHEMBL4094351)Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:26| Show InChI InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) by SPR assay |
J Med Chem 62: 9418-9437 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519022
(CHEMBL4472351)Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(65.68,-39.02,;64.91,-37.69,;63.37,-37.69,;62.47,-38.94,;61,-38.46,;59.67,-39.24,;58.33,-38.47,;58.33,-36.92,;59.67,-36.15,;59.67,-34.61,;58.33,-33.84,;58.33,-32.3,;56.99,-31.54,;57,-30,;55.67,-29.23,;54.33,-30,;54.34,-31.55,;55.67,-32.31,;57,-34.62,;55.66,-33.85,;57,-36.16,;61,-36.92,;62.47,-36.44,;62.94,-34.97,;61.91,-33.84,;62.38,-32.38,;63.89,-32.05,;64.36,-30.59,;65.87,-30.26,;66.34,-28.79,;67.84,-28.47,;68.88,-29.62,;70.38,-29.3,;70.86,-27.83,;72.35,-27.43,;69.83,-26.69,;68.31,-27.01,;64.92,-33.19,;66.43,-32.86,;64.45,-34.66,;65.48,-35.8,)| Show InChI InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1 | PDB
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Servier Research Institute of Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by SPR analysis |
J Med Chem 62: 6913-6924 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00134
BindingDB Entry DOI: 10.7270/Q2DZ0CPH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50078163
(CHEMBL3417704)Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)| Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55) | PDB
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University of Calgary
Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged biotinylated human MCL1 by surface plasmon resonance method |
J Med Chem 62: 5522-5540 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00455
BindingDB Entry DOI: 10.7270/Q24J0JJ5 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50508948
(CHEMBL4473598)Show SMILES CN1CCCN[C@@H](Cc2ccc(cc2)S(C)(=O)=O)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O |r| Show InChI InChI=1S/C45H52ClN5O6S/c1-50-24-8-23-47-36(26-32-14-19-38(20-15-32)58(2,56)57)28-42(52)49-40-22-18-34-11-6-7-12-41(34)51(45(40)55)30-43(53)48-37(29-44(50)54)27-33-16-21-39(46)35(25-33)17-13-31-9-4-3-5-10-31/h3-7,9-12,14-16,19-21,25,36-37,40,47H,8,13,17-18,22-24,26-30H2,1-2H3,(H,48,53)(H,49,52)/t36-,37+,40-/m0/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) by SPR assay |
J Med Chem 62: 9418-9437 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519023
(CHEMBL4437381)Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3OC)C(O)=O)c2c1-c1cccc(Cl)c1C |r,wU:10.10,(39.83,-31.86,;39.06,-30.53,;37.52,-30.53,;36.62,-31.78,;35.15,-31.3,;33.82,-32.08,;32.48,-31.31,;32.48,-29.76,;33.82,-28.99,;33.81,-27.45,;32.48,-26.69,;32.48,-25.15,;31.14,-24.38,;29.82,-25.15,;28.49,-24.39,;28.48,-22.84,;29.81,-22.07,;31.15,-22.84,;32.48,-22.07,;33.81,-22.84,;31.15,-27.46,;29.81,-26.69,;31.15,-29,;35.15,-29.76,;36.62,-29.28,;37.09,-27.82,;36.06,-26.68,;36.53,-25.22,;38.04,-24.89,;39.07,-26.03,;40.57,-25.71,;38.6,-27.5,;39.63,-28.64,)| Show InChI InChI=1S/C25H24ClN3O3S/c1-4-20-21(16-9-7-10-17(26)14(16)2)22-23(27-13-28-24(22)33-20)29-18(25(30)31)12-15-8-5-6-11-19(15)32-3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)(H,27,28,29)/t18-/m1/s1 | PDB
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Servier Research Institute of Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by Isothermal Titration Calorimetry |
J Med Chem 62: 6913-6924 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00134
BindingDB Entry DOI: 10.7270/Q2DZ0CPH |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50525240
(CHEMBL4522028)Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCN(CC4)C(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)c23)cc1 |(6.95,-14.17,;6.17,-15.5,;4.63,-15.48,;6.92,-16.84,;6.91,-18.38,;5.58,-17.61,;8.46,-16.86,;9.25,-15.53,;10.78,-15.55,;11.54,-16.9,;10.76,-18.22,;9.22,-18.2,;13.08,-16.9,;13.87,-15.57,;15.41,-15.59,;16.15,-16.94,;17.69,-16.95,;18.48,-15.62,;20.02,-15.64,;20.91,-14.39,;22.39,-14.86,;23.63,-13.95,;22.39,-16.4,;20.93,-16.88,;20.46,-18.35,;20.43,-12.93,;18.92,-12.62,;18.44,-11.14,;19.47,-10,;20.97,-10.32,;22.23,-9.4,;22.22,-7.86,;20.87,-7.11,;20.86,-5.57,;19.52,-4.81,;19.5,-3.27,;18.16,-2.53,;18.14,-.99,;19.47,-.2,;20.82,-.96,;22.13,-.17,;23.47,-.93,;23.49,-2.47,;22.16,-3.25,;20.83,-2.5,;23.48,-10.31,;24.81,-9.53,;26.15,-10.29,;24.79,-7.99,;23.01,-11.79,;24.33,-12.55,;25.66,-11.79,;26.99,-12.56,;26.97,-14.1,;28.3,-14.88,;29.64,-14.12,;29.65,-12.58,;28.32,-11.8,;30.97,-14.9,;30.96,-16.44,;32.31,-14.14,;33.64,-14.92,;33.63,-16.46,;32.27,-17.2,;32.24,-18.73,;33.56,-19.54,;34.91,-18.77,;36.36,-19.28,;36.81,-20.75,;37.28,-18.05,;38.81,-18.08,;39.6,-16.75,;41.14,-16.79,;41.89,-18.14,;43.43,-18.17,;41.09,-19.45,;39.55,-19.43,;38.76,-20.75,;36.4,-16.8,;36.9,-15.34,;34.93,-17.25,;21.46,-11.79,;15.38,-18.26,;13.85,-18.25,)| Show InChI InChI=1S/C61H66N10O12S/c1-39-54(49(65(4)63-39)37-82-42-22-20-41(21-23-42)67-31-33-69(34-32-67)84(79,80)64(2)3)46-15-8-14-44-45(17-10-36-81-50-18-7-12-40-11-5-6-13-43(40)50)57(61(77)78)70(56(44)46)35-28-66-26-29-68(30-27-66)53(73)38-83-51-19-9-16-47-55(51)60(76)71(59(47)75)48-24-25-52(72)62-58(48)74/h5-9,11-16,18-23,48H,10,17,24-38H2,1-4H3,(H,77,78)(H,62,72,74) | PDB
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University of Calgary
Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged biotinylated human MCL1 by surface plasmon resonance method |
J Med Chem 62: 5522-5540 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00455
BindingDB Entry DOI: 10.7270/Q24J0JJ5 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519022
(CHEMBL4472351)Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(65.68,-39.02,;64.91,-37.69,;63.37,-37.69,;62.47,-38.94,;61,-38.46,;59.67,-39.24,;58.33,-38.47,;58.33,-36.92,;59.67,-36.15,;59.67,-34.61,;58.33,-33.84,;58.33,-32.3,;56.99,-31.54,;57,-30,;55.67,-29.23,;54.33,-30,;54.34,-31.55,;55.67,-32.31,;57,-34.62,;55.66,-33.85,;57,-36.16,;61,-36.92,;62.47,-36.44,;62.94,-34.97,;61.91,-33.84,;62.38,-32.38,;63.89,-32.05,;64.36,-30.59,;65.87,-30.26,;66.34,-28.79,;67.84,-28.47,;68.88,-29.62,;70.38,-29.3,;70.86,-27.83,;72.35,-27.43,;69.83,-26.69,;68.31,-27.01,;64.92,-33.19,;66.43,-32.86,;64.45,-34.66,;65.48,-35.8,)| Show InChI InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1 | PDB
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| n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a |
Servier Research Institute of Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by Isothermal Titration Calorimetry |
J Med Chem 62: 6913-6924 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00134
BindingDB Entry DOI: 10.7270/Q2DZ0CPH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50336576
(3-Thiomorpholin-8-oxo-8H-acenaphtho[1,2-b]pyrrole-...)Show InChI InChI=1S/C19H13N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5H,6-9H2 | PDB
MMDB
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| n/a | n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a |
University of Maryland
Curated by ChEMBL
| Assay Description
Inhibition of FAM-Bid binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay |
J Med Chem 60: 821-838 (2017)
Article DOI: 10.1021/acs.jmedchem.5b01888
BindingDB Entry DOI: 10.7270/Q2ZC85BP |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50508939
(CHEMBL4443085)Show SMILES Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)nn1C |(21.19,-26.33,;22.68,-25.93,;23.37,-24.56,;24.9,-24.79,;25.99,-23.71,;27.47,-24.11,;28.56,-23.02,;30.05,-23.42,;30.52,-24.88,;32.06,-24.88,;32.84,-26.21,;32.54,-23.42,;34.03,-23.02,;31.29,-22.51,;31.29,-20.97,;29.96,-20.21,;29.96,-18.67,;31.29,-17.89,;32.62,-18.66,;34.09,-18.19,;34.49,-16.7,;35.97,-16.3,;36.37,-14.82,;37.86,-14.42,;38.26,-12.93,;37.17,-11.83,;37.57,-10.35,;39.06,-9.95,;40.14,-11.03,;41.62,-10.63,;42.72,-11.71,;42.34,-13.2,;40.85,-13.61,;39.75,-12.52,;34.99,-19.43,;34.09,-20.68,;32.62,-20.2,;36.53,-19.43,;37.3,-20.76,;37.3,-18.1,;25.13,-26.32,;23.76,-27.02,;23.36,-28.5,)| Show InChI InChI=1S/C34H35N5O3S/c1-21-18-24(36-38(21)3)19-43-20-29-31(22(2)39(4)37-29)28-14-8-13-26-27(33(34(40)41)35-32(26)28)15-9-17-42-30-16-7-11-23-10-5-6-12-25(23)30/h5-8,10-14,16,18,35H,9,15,17,19-20H2,1-4H3,(H,40,41) | PDB
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| n/a | n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) by SPR assay |
J Med Chem 62: 9418-9437 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50424209
(CHEMBL2312470)Show SMILES Nc1ccc(Sc2ccc3c4c(NCCCc5ccccc5)c(=O)nc4c4cccc2c34)cc1 Show InChI InChI=1S/C29H23N3OS/c30-19-11-13-20(14-12-19)34-24-16-15-22-25-21(24)9-4-10-23(25)27-26(22)28(29(33)32-27)31-17-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-16H,5,8,17,30H2,(H,31,32,33) | PDB
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| n/a | n/a | n/a | 105 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay |
Bioorg Med Chem 21: 11-20 (2012)
Article DOI: 10.1016/j.bmc.2012.11.008
BindingDB Entry DOI: 10.7270/Q25X2B7H |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50591670
(CHEMBL5193943)Show SMILES Brc1ccc(Sc2ccc3C(=O)N(CCNC(=O)COc4ccc5ccccc5c4)C(=O)c4cccc2c34)cc1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113038
BindingDB Entry DOI: 10.7270/Q2B28081 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50303802
(CHEMBL4169380)Show SMILES OC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23 |c:6| Show InChI InChI=1S/C23H15BrN2O3S/c24-13-4-6-14(7-5-13)30-19-9-8-16-21-15(19)2-1-3-17(21)23(29)18(12-25)22(16)26-11-10-20(27)28/h1-9,26H,10-11H2,(H,27,28) | PDB
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Hunan Provinc
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory activity against Inosine-5'-monophosphate dehydrogenase, the type of inhibition in not competitive |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50591669
(CHEMBL5192932)Show SMILES Brc1ccc(Sc2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c4cccc2c34)cc1 | PDB
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| n/a | n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113038
BindingDB Entry DOI: 10.7270/Q2B28081 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50428728
(CHEMBL2333148)Show InChI InChI=1S/C19H16N2O/c20-14-18(13-7-12-16-8-3-1-4-9-16)19(22)21-15-17-10-5-2-6-11-17/h1-13H,15H2,(H,21,22)/b12-7+,18-13+ | PDB
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| n/a | n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50522905
(CHEMBL4593715)Show SMILES Cc1cc(sc1S(=O)(=O)Nc1cc(ccc1Cl)C(F)(F)F)C(=O)NC[C@@H](O)c1ccccc1 |r| Show InChI InChI=1S/C21H18ClF3N2O4S2/c1-12-9-18(19(29)26-11-17(28)13-5-3-2-4-6-13)32-20(12)33(30,31)27-16-10-14(21(23,24)25)7-8-15(16)22/h2-10,17,27-28H,11H2,1H3,(H,26,29)/t17-/m1/s1 | PDB
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| n/a | n/a | n/a | 165 | n/a | n/a | n/a | n/a | n/a |
FORMA Therapeutics
Curated by ChEMBL
| Assay Description
Binding affinity to biotin-labelled TEV-fused GST-tagged MCl-1 (unknown origin) by surface plasmon resonance analysis |
Bioorg Med Chem Lett 29: 2375-2382 (2019)
Article DOI: 10.1016/j.bmcl.2019.06.008
BindingDB Entry DOI: 10.7270/Q2HH6PG8 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50308110
((S,Z)-2-(5-((6-(2,3-dimethoxyphenyl)pyridin-3-yl)m...)Show SMILES COc1cccc(c1OC)-c1ccc(\C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(O)=O)C2=O)cn1 |r| Show InChI InChI=1S/C26H22N2O5S2/c1-32-21-10-6-9-18(23(21)33-2)19-12-11-17(15-27-19)14-22-24(29)28(26(34)35-22)20(25(30)31)13-16-7-4-3-5-8-16/h3-12,14-15,20H,13H2,1-2H3,(H,30,31)/b22-14-/t20-/m0/s1 | PDB
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| n/a | n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a |
Institute of Chemical and Engineering Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to human Mcl1 by isothermal titration calorimetry |
J Med Chem 53: 2314-8 (2010)
Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50500860
(CHEMBL3799447)Show SMILES CC(C)Oc1ccc(cc1)C(=O)Nc1c(nn(c1-c1ccc(OC(C)C)cc1)-c1ccc(Oc2ccccc2)cc1)C(O)=O Show InChI InChI=1S/C35H33N3O6/c1-22(2)42-28-16-10-24(11-17-28)33-31(36-34(39)25-12-18-29(19-13-25)43-23(3)4)32(35(40)41)37-38(33)26-14-20-30(21-15-26)44-27-8-6-5-7-9-27/h5-23H,1-4H3,(H,36,39)(H,40,41) | PDB
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| n/a | n/a | n/a | 265 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration microcalorimetri... |
J Med Chem 59: 3152-62 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01913
BindingDB Entry DOI: 10.7270/Q2S75KBK |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519013
(CHEMBL4452383)Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3OCCN3CCN(C)CC3)C(O)=O)c2c1-c1cccc(Cl)c1C |r,wU:10.10,(40.8,-50.74,;40.03,-49.41,;38.49,-49.41,;37.59,-50.66,;36.12,-50.18,;34.79,-50.96,;33.45,-50.19,;33.45,-48.64,;34.79,-47.87,;34.79,-46.33,;33.45,-45.57,;33.45,-44.03,;32.11,-43.26,;30.79,-44.03,;29.46,-43.27,;29.45,-41.72,;30.79,-40.95,;32.12,-41.72,;33.45,-40.95,;33.46,-39.41,;34.79,-38.64,;36.12,-39.41,;36.11,-40.95,;37.44,-41.72,;38.78,-40.96,;40.11,-41.73,;38.78,-39.41,;37.45,-38.63,;32.12,-46.34,;30.78,-45.57,;32.12,-47.88,;36.12,-48.64,;37.59,-48.16,;38.06,-46.7,;37.03,-45.56,;37.5,-44.1,;39.01,-43.77,;40.04,-44.91,;41.55,-44.59,;39.57,-46.38,;40.6,-47.52,)| Show InChI InChI=1S/C31H36ClN5O3S/c1-4-26-27(22-9-7-10-23(32)20(22)2)28-29(33-19-34-30(28)41-26)35-24(31(38)39)18-21-8-5-6-11-25(21)40-17-16-37-14-12-36(3)13-15-37/h5-11,19,24H,4,12-18H2,1-3H3,(H,38,39)(H,33,34,35)/t24-/m1/s1 | PDB
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| n/a | n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a |
Servier Research Institute of Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by Isothermal Titration Calorimetry |
J Med Chem 62: 6913-6924 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00134
BindingDB Entry DOI: 10.7270/Q2DZ0CPH |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50508947
(CHEMBL4460550)Show SMILES CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O |r| Show InChI InChI=1S/C36H40Cl3N5O4/c1-43-16-4-15-40-27(17-23-7-11-26(37)12-8-23)20-33(45)42-31-14-10-25-5-2-3-6-32(25)44(36(31)48)22-34(46)41-28(21-35(43)47)18-24-9-13-29(38)30(39)19-24/h2-3,5-9,11-13,19,27-28,31,40H,4,10,14-18,20-22H2,1H3,(H,41,46)(H,42,45)/t27-,28+,31-/m0/s1 | PDB
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| n/a | n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) by SPR assay |
J Med Chem 62: 9418-9437 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50505362
(CHEMBL4470807)Show SMILES Brc1ccc(Sc2ccc3C(C#N)=C(C#N)C(=O)c4cccc2c34)cc1 |t:12| Show InChI InChI=1S/C21H9BrN2OS/c22-12-4-6-13(7-5-12)26-19-9-8-14-17(10-23)18(11-24)21(25)16-3-1-2-15(19)20(14)16/h1-9H | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113038
BindingDB Entry DOI: 10.7270/Q2B28081 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50304178
(CHEMBL4164713)Show SMILES OC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C22H16ClNO5S/c23-17-6-3-4-15(12-17)14-29-18-8-10-19(11-9-18)30(27,28)24-20-7-2-1-5-16(20)13-21(24)22(25)26/h1-13H,14H2,(H,25,26) | PDB
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| n/a | n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity to MCL1 (unknown origin) assessed as inhibition of Mcl1-FAMbid protein-protein interaction after 1 min by fluorescence polarization ... |
J Med Chem 62: 3857-3872 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01472
BindingDB Entry DOI: 10.7270/Q22B92HN |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50511123
(CHEMBL4522193)Show SMILES CC(C)(C)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)Nc1ccc(SCCc2ccccc2)cc1C(O)=O Show InChI InChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34) | PDB
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| n/a | n/a | n/a | 490 | n/a | n/a | n/a | n/a | n/a |
National Institute of Chemistry
Curated by ChEMBL
| Assay Description
Binding affinity to immobilized biotin-labeled and N-terminal His6-tagged human Mcl-1 expressed in Escherichia coli Rosetta2 DE3 by biolayer interfer... |
J Med Chem 63: 2489-2510 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01442
BindingDB Entry DOI: 10.7270/Q2542RW2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50424211
(CHEMBL2312484)Show SMILES CCCCNc1c2c3ccc(Sc4ccc(N)cc4)c4cccc(c2nc1=O)c34 Show InChI InChI=1S/C24H21N3OS/c1-2-3-13-26-23-21-17-11-12-19(29-15-9-7-14(25)8-10-15)16-5-4-6-18(20(16)17)22(21)27-24(23)28/h4-12H,2-3,13,25H2,1H3,(H,26,27,28) | PDB
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| n/a | n/a | n/a | 512 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay |
Bioorg Med Chem 21: 11-20 (2012)
Article DOI: 10.1016/j.bmc.2012.11.008
BindingDB Entry DOI: 10.7270/Q25X2B7H |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM109236
(WEHI-539)Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCCC(=NNc4nc5ccccc5s4)c3c2)cc1 |w:26.27| Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38) | PDB
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| Article
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| n/a | n/a | >1.20E+4 | >550 | n/a | n/a | n/a | 7.4 | n/a |
Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia
| Assay Description
The protocols for tight and weak binders were described in Biacore S51 assay set-up with a flow rate of 30 µL/min. For His-Bcl-2 protein assays... |
Nat Chem Biol 9: 390-7 (2013)
Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50511138
(CHEMBL4576854)Show SMILES CC(C)(C)c1ccc(CN2CCN(CC2)S(=O)(=O)Nc2ccc(SCCc3ccccc3)cc2C(O)=O)cc1 Show InChI InChI=1S/C30H37N3O4S2/c1-30(2,3)25-11-9-24(10-12-25)22-32-16-18-33(19-17-32)39(36,37)31-28-14-13-26(21-27(28)29(34)35)38-20-15-23-7-5-4-6-8-23/h4-14,21,31H,15-20,22H2,1-3H3,(H,34,35) | PDB
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| PDB
Article
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| n/a | n/a | n/a | 670 | n/a | n/a | n/a | n/a | n/a |
National Institute of Chemistry
Curated by ChEMBL
| Assay Description
Binding affinity to immobilized biotin-labeled and N-terminal His6-tagged human Mcl-1 expressed in Escherichia coli Rosetta2 DE3 by biolayer interfer... |
J Med Chem 63: 2489-2510 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01442
BindingDB Entry DOI: 10.7270/Q2542RW2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50424204
(CHEMBL2312475)Show SMILES CCCCCCNc1c2c3ccc(Oc4ccc(cc4)C(C)C)c4cccc(c2nc1=O)c34 Show InChI InChI=1S/C29H30N2O2/c1-4-5-6-7-17-30-28-26-22-15-16-24(33-20-13-11-19(12-14-20)18(2)3)21-9-8-10-23(25(21)22)27(26)31-29(28)32/h8-16,18H,4-7,17H2,1-3H3,(H,30,31,32) | PDB
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| n/a | n/a | n/a | 802 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay |
Bioorg Med Chem 21: 11-20 (2012)
Article DOI: 10.1016/j.bmc.2012.11.008
BindingDB Entry DOI: 10.7270/Q25X2B7H |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50336576
(3-Thiomorpholin-8-oxo-8H-acenaphtho[1,2-b]pyrrole-...)Show InChI InChI=1S/C19H13N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5H,6-9H2 | PDB
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| n/a | n/a | n/a | 954 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay |
Bioorg Med Chem 21: 11-20 (2012)
Article DOI: 10.1016/j.bmc.2012.11.008
BindingDB Entry DOI: 10.7270/Q25X2B7H |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50336576
(3-Thiomorpholin-8-oxo-8H-acenaphtho[1,2-b]pyrrole-...)Show InChI InChI=1S/C19H13N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5H,6-9H2 | PDB
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UniChem
| Article
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| n/a | n/a | n/a | 960 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50425964
(CHEMBL2314383)Show SMILES CC(C)c1ccc(Sc2c[nH]c(=O)c(c2)C(=O)NCc2ccccc2)cc1 Show InChI InChI=1S/C22H22N2O2S/c1-15(2)17-8-10-18(11-9-17)27-19-12-20(22(26)24-14-19)21(25)23-13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H,23,25)(H,24,26) | PDB
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| n/a | n/a | n/a | 980 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ITC assay |
Eur J Med Chem 60: 410-20 (2013)
Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50428733
(CHEMBL2333143)Show InChI InChI=1S/C12H10N2O/c13-9-11(12(14)15)8-4-7-10-5-2-1-3-6-10/h1-8H,(H2,14,15)/b7-4+,11-8+ | PDB
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CHEMBL
PC cid
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UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50566652
(CHEMBL4871228)Show SMILES [H][C@]12CS[C@@H](CCCCCC(=O)NC(=O)C(CNC(=O)C(NC3=NS(=O)(=O)c4ccccc34)C(C)C)NC(=O)C3(CC3)NC(=O)COc3ccccc3-c3n[nH]c4ccc(Cl)cc34)[C@@]1([H])NC(=O)N2 |r,t:22| | PDB
MMDB
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| Article
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| n/a | n/a | n/a | 1.24E+3 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Mcl-1 (unknown origin) measured by surface plasmon resonance based pull down assay |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116282
BindingDB Entry DOI: 10.7270/Q2T157DK |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50428724
(CHEMBL2333152)Show SMILES [#6]-[#6]C([#6])([#6])c1ccc(-[#8]-c2ccc3\[#6](=[#6](/C#N)C#N)-[#6](=O)-c4cccc2c34)cc1 Show InChI InChI=1S/C26H20N2O2/c1-4-26(2,3)17-8-10-18(11-9-17)30-22-13-12-20-23(16(14-27)15-28)25(29)21-7-5-6-19(22)24(20)21/h5-13H,4H2,1-3H3 | PDB
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| n/a | n/a | n/a | 1.45E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50428729
(CHEMBL2333147)Show InChI InChI=1S/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13) | PDB
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| n/a | n/a | n/a | 1.58E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50345445
(8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile |...)Show InChI InChI=1S/C15H6N2O/c16-7-11-13-9-5-1-3-8-4-2-6-10(12(8)9)14(13)17-15(11)18/h1-6H | PDB
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| n/a | n/a | n/a | 1.83E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50041679
(CHEMBL3358892)Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1 | PDB
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| n/a | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human MCL1 (173 to 329 aa) by isothermal titration calorimetry |
ACS Med Chem Lett 5: 1308-12 (2014)
Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50428734
(CHEMBL1927339)Show InChI InChI=1S/C10H8N2O/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6+ | PDB
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| n/a | n/a | n/a | 2.21E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
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| n/a | n/a | n/a | 2.32E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay |
Bioorg Med Chem 21: 11-20 (2012)
Article DOI: 10.1016/j.bmc.2012.11.008
BindingDB Entry DOI: 10.7270/Q25X2B7H |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50059667
(CHEMBL3393637)Show SMILES OC(=O)Cn1cc(nn1)-c1cc(O)c(cc1Cl)C(=O)c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1cc(Cl)c(cc1O)-c1cn(CC(O)=O)nn1 |(-7.2,3.94,;-6.48,4.94,;-6.99,6.06,;-4.95,4.78,;-4.32,3.38,;-2.81,3.06,;-2.67,1.54,;-4.05,.9,;-5.09,2.04,;-1.33,.77,;,1.54,;1.33,.77,;2.4,1.39,;1.33,-.77,;,-1.54,;-1.33,-.77,;-2.4,-1.39,;2.67,-1.54,;3.73,-.93,;2.66,-3.08,;1.42,-3.96,;1.89,-5.43,;1.16,-6.42,;3.43,-5.43,;4.15,-6.43,;3.91,-3.97,;5.37,-3.49,;5.94,-2.08,;5.29,-1.03,;7.47,-2.2,;8.28,-1.27,;7.83,-3.7,;6.52,-4.5,;6.38,-6.04,;5.27,-6.56,;7.64,-6.92,;9.04,-6.27,;10.3,-7.15,;11.42,-6.63,;10.17,-8.68,;8.77,-9.34,;7.51,-8.45,;6.4,-8.98,;11.43,-9.57,;12.87,-9.05,;13.8,-10.28,;15.34,-10.26,;16.13,-11.58,;15.53,-12.66,;17.36,-11.56,;12.91,-11.54,;11.44,-11.09,)| Show InChI InChI=1S/C30H16Cl6N8O8/c31-14-1-12(20(45)3-10(14)17-6-42(40-38-17)8-22(47)48)27(51)19-5-16(33)30(36)44(19)26-24(34)29(35)37-25(26)28(52)13-2-15(32)11(4-21(13)46)18-7-43(41-39-18)9-23(49)50/h1-7,37,45-46H,8-9H2,(H,47,48)(H,49,50) | PDB
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| n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a |
University of Nebraska
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) assessed as fluorescence quenching by intrinsic fluorescence spectra |
Eur J Med Chem 90: 315-31 (2015)
Article DOI: 10.1016/j.ejmech.2014.11.035
BindingDB Entry DOI: 10.7270/Q2DV1MJZ |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
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| n/a | n/a | n/a | 2.65E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ITC assay |
Eur J Med Chem 60: 410-20 (2013)
Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
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| n/a | n/a | n/a | 2.65E+3 | n/a | n/a | n/a | n/a | n/a |
Dalian University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis |
Eur J Med Chem 59: 141-9 (2013)
Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50059666
(CHEMBL3393634)Show SMILES Oc1cc(ccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)cc1C(=O)c1ccc(cc1O)P(O)(O)=O)P(O)(O)=O |(6.4,-8.98,;7.51,-8.45,;8.77,-9.34,;10.17,-8.68,;10.3,-7.15,;9.04,-6.27,;7.64,-6.92,;6.38,-6.04,;5.27,-6.56,;6.52,-4.5,;7.83,-3.7,;7.47,-2.2,;8.28,-1.27,;5.94,-2.08,;5.29,-1.03,;5.37,-3.49,;3.91,-3.97,;3.43,-5.43,;4.15,-6.43,;1.89,-5.43,;1.16,-6.42,;1.42,-3.96,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;2.4,1.39,;-2.67,1.54,;-3.73,.92,;-3.74,2.16,;-2.67,2.77,;11.43,-9.57,;11.33,-10.79,;12.44,-10.27,;12.55,-9.04,)| Show InChI InChI=1S/C22H14Cl4N2O10P2/c23-12-7-13(19(31)10-3-1-8(5-14(10)29)39(33,34)35)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-4-2-9(6-15(11)30)40(36,37)38/h1-7,27,29-30H,(H2,33,34,35)(H2,36,37,38) | PDB
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| n/a | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a |
University of Nebraska
Curated by ChEMBL
| Assay Description
Binding affinity to Mcl1 (unknown origin) assessed as fluorescence quenching by intrinsic fluorescence spectra |
Eur J Med Chem 90: 315-31 (2015)
Article DOI: 10.1016/j.ejmech.2014.11.035
BindingDB Entry DOI: 10.7270/Q2DV1MJZ |
More data for this
Ligand-Target Pair | |
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