UCSF

ZINC12354039

Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 22 No

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) 4.02 -3.67 -18.11 3 4 0 53 375.295 6
Lo Low (pH 4.5-6) 4.02 -3.62 -34.43 4 4 1 54 376.303 6

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 900 0.38 Binding ≤ 10μM
Z80420-2-O RBL-2H3 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 6100 0.33 Functional ≤ 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 30 0.48 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 30 0.48 Binding ≤ 10μM
Z80420 Z80420 RBL-2H3 (Basophilic Leukemia Cells) 6100 0.33 Functional ≤ 10μM

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

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