UCSF

ZINC13811893

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 22 No

Popular Name: 3-(3-chloro-4-methyl-phenyl)-1-(4-methyl-3-nitro-phenyl)thiourea 3-(3-chloro-4-methyl-phenyl)-1-(…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.80 9.98 -11.07 2 5 0 70 335.816 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.40 Binding ≤ 10μM
Z50609-1-O Simian Immunodeficiency Virus (cluster #1 Of 2), Other Other 3100 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 460 0.40 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 460 0.40 Binding ≤ 10μM
Z50609 Z50609 Simian Immunodeficiency Virus 3100 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APOBEC3G mediated resistance to HIV-1 infection
Assembly Of The HIV Virion
Basigin interactions
Binding and entry of HIV virion
Budding and maturation of HIV virion
Early Phase of HIV Life Cycle
Integration of provirus
Minus-strand DNA synthesis
Platelet degranulation
Plus-strand DNA synthesis
Uncoating of the HIV Virion

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.