Found 2 hits for monomerid = 50519614 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/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)) | 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
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MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsinghua University
Curated by ChEMBL
| Assay Description Inhibition of MCl-1 (unknown origin) |
Eur J Med Chem 177: 63-75 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.019 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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
| <1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Normandie Univiversit�
Curated by ChEMBL
| Assay Description Displacement of fluorescein labelled Puma-BH3 peptide from C-terminal MBP-fused human Mcl-1 (173 to 321 residues) expressed in Escherichia coli BL21(... |
J Med Chem 63: 928-943 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00983 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |