UCSF

ZINC35636075

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2009 34 Yes

Popular Name: Ko 143 Ko 143

Find On: PubMed — Wikipedia — Google

CAS Numbers: 461054-93-3 , 461054-93-3; 874946-83-5 , [461054-93-3]

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) 3.58 8.76 -13.86 2 8 0 101 469.582 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 74 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 210 0.27 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 210 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
Iron uptake and transport

Rings

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