PDB Entry (6us4)

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Visualizer: MichelaNGLo

PDB ID: 6us4 Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32184970 DOI: 10.1021/acsmedchemlett.9b00420
Protein
Protein Name: 7,8-dihydro-8-oxoguanine triphosphatase
Protein Class: HYDROLASE
Uniprot ID/ACC: P36639 (8ODP_HUMAN) Organism: Homo sapiens
Gene Symbol: NUDT1 Gene ID: 4521
Pocket Descriptors
Volume: 643.2 Depth: 17.6454
Hydrophobicity: 0.761006 Drug Score: 0.74161
Pocket Similarity: Calculate
Ligand
Ligand Name:   5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
HET ID:   GN6 PubChem:   82556507
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Nc1nn2c(n1)cccc2c1cccc(c1Cl)Cl
Standard InChI:   InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)
Molecular Formula:   C12H8Cl2N4 Mol. Weight:   279.12473 Heavy Atoms:   18
Charge:   0 Is Chiral:   False logP:   3.8665
HBD:   1 HBA:   4 TPSA:   56.21
#Bonds:   20 #Rotatable Bonds:   1 Shape Complexity:   0.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-