UCSF

ZINC01645429

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 22 Yes

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) 4.07 10.07 -11.21 0 3 0 31 289.334 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 10000 0.32 Binding ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 1), Other Other 6900 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 10000 0.32 Binding ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 6900 0.33 ADME/T ≤ 10μM

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

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