UCSF

ZINC08022476

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 33 Yes

CAS Number: 155877-83-1

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) 7.63 15.92 -52.07 0 4 -1 58 437.563 2
Lo Low (pH 4.5-6) 7.63 16.23 -47.17 1 4 0 59 438.571 2

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 1400 0.25 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.28 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 150 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 150 0.29 Functional ≤ 10μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 1400 0.25 Functional ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 220 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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