Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T14912 | Target Info | |||
| Target Name | Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) | ||||
| Synonyms | mcl1/EAT; Bcl2-L-3; Bcl-2-related protein EAT/mcl1; Bcl-2-like protein 3; BCL2L3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MCL1 | ||||
| Biochemical Class | B-cell lymphoma Bcl-2 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid | Ligand Info | |||
| Canonical SMILES | CCC1=C(C2=C(N=CN=C2S1)NC(CC3=CC=CC=C3)C(=O)O)C4=C5C=CNC5=CC=C4 | ||||
| InChI | 1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1 | ||||
| InChIKey | IZDAFHXFYWJQKU-LJQANCHMSA-N | ||||
| PubChem Compound ID | 135340006 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6QZ6 Structure of Mcl-1 in complex with compound 8b | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
|||||
|
|
||||||
| PDB ID: 6QZ5 Structure of Mcl-1 in complex with compound 8a | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J Med Chem. 2019 Aug 8;62(15):6913-6924. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.