PDB Entry (5db1)

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Visualizer: MichelaNGLo

PDB ID: 5db1 Resolution: 1.86 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26744767 DOI: 10.1021/acs.jmedchem.5b01305
Protein
Protein Name: Menin
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: O00255 (MEN1_HUMAN) Organism: Homo sapiens
Gene Symbol: MEN1 Gene ID: 4221
Pocket Descriptors
Volume: 744.256 Depth: 32.6912
Hydrophobicity: 0.67713 Drug Score: 0.330411
Pocket Similarity: Calculate
Ligand
Ligand Name:   6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
HET ID:   58O PubChem:   90405035
DrugBank:   - ChEMBL:   CHEMBL3780810
Canonical SMILES:   COc1cc2[nH]c(cc2cc1CN1CCC(CC1)Nc1ncnc2c1cc(s2)CC(F)(F)F)C#N
Standard InChI:   InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32)
Molecular Formula:   C24H23F3N6OS Mol. Weight:   500.5392 Heavy Atoms:   35
Charge:   0 Is Chiral:   False logP:   5.24508
HBD:   2 HBA:   7 TPSA:   118.1
#Bonds:   40 #Rotatable Bonds:   7 Shape Complexity:   0.39130434
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD IC50 : 22 nM