UCSF

ZINC00833967

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 27 Yes

Popular Name: (-)-calanolide B (-)-calanolide B

Find On: PubMed — Wikipedia — Google

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) 4.50 1.8 -12.23 1 5 0 68 370.445 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 970 0.31 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.34 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 5900 0.27 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 7310 0.27 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 7420 0.27 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 486 0.33 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9800 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 700 0.32 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 700 0.32 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 486 0.33 Functional ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 200 0.35 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.35 Functional ≤ 10μM
Z80294 Z80294 MT2 (Lymphocytes) 108 0.36 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 9800 0.26 ADME/T ≤ 10μM

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