UCSF

ZINC29134737

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 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) 5.19 11.09 -6.58 1 3 0 30 347.458 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 480 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 480 0.34 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 7000 0.28 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 480 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Iron uptake and transport

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