UCSF

ZINC38493164

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 25th, 2010 25 Yes

Popular Name: EC23 EC23

Find On: PubMed — Wikipedia — Google

CAS Number: 104561-41-3

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) 5.91 14.38 -47.31 0 2 -1 40 331.435 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 0.6 0.52 Binding ≤ 1μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 0.3 0.53 Binding ≤ 1μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 0.6 0.52 Binding ≤ 1μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 0.6 0.52 Binding ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 0.3 0.53 Binding ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 0.6 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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

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