PDB Entry (6vn2)

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Visualizer: MichelaNGLo

PDB ID: 6vn2 Resolution: 2.93 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32302140 DOI: 10.1021/acs.jmedchem.0c00245
Protein
Protein Name: Ubiquitin carboxyl-terminal hydrolase 7
Protein Class: HYDROLASE
Uniprot ID/ACC: Q93009 (UBP7_HUMAN) Organism: Homo sapiens
Gene Symbol: USP7 Gene ID: 7874
Pocket Descriptors
Volume: 297.344 Depth: 17.3112
Hydrophobicity: 0.679688 Drug Score: 0.067248
Pocket Similarity: Calculate
Ligand
Ligand Name:   1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione
HET ID:   R44 PubChem:   146672986
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Clc1cc2C[C@@H](Oc2c(c1)c1ccnc2c1sc(c2)CN1C(=O)CCC1=O)C(=O)N1CCNCC1
Standard InChI:   InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1
Molecular Formula:   C25H23ClN4O4S Mol. Weight:   510.99252 Heavy Atoms:   35
Charge:   0 Is Chiral:   True logP:   3.2056
HBD:   1 HBA:   9 TPSA:   120.08
#Bonds:   41 #Rotatable Bonds:   5 Shape Complexity:   0.36
Stereocomplexity:   0.04 Ligand Type:   Small Molecule
Binding Affinity
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