UCSF

ZINC05010110

Substance Information

In ZINC since Heavy atoms Benign functionality
January 15th, 2006 26 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) 3.93 11.46 -40.09 2 4 1 51 356.486 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 907 0.33 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 910 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 907 0.33 Binding ≤ 1μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 907 0.33 Binding ≤ 10μM
Z80066 Z80066 CCRF-CEM/VCR-1000 910 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport

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