UCSF

ZINC27646416

Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 33 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) 8.02 18.48 -50.6 0 2 -1 40 433.571 3

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 178 0.29 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.33 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 94 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 178 0.29 Binding ≤ 1μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 21 0.33 Binding ≤ 1μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 94 0.30 Binding ≤ 1μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 178 0.29 Binding ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 21 0.33 Binding ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 94 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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