UCSF

ZINC02040462

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 18 Yes

Popular Name: Chrysarobin Chrysarobin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 491-58-7 , 491-59-8

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) 3.78 5.46 -13.74 2 3 0 58 240.258 0 ↓
Hi High (pH 8-9.5) 3.88 4.61 -44.23 2 3 -1 64 239.25 0 ↓
Hi High (pH 8-9.5) 3.78 6.45 -63.24 1 3 -1 60 239.25 0 ↓
Hi High (pH 8-9.5) 3.78 6.45 -65.73 1 3 -1 60 239.25 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 1500 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80901 Z80901 HaCaT (Keratinocytes) 1500 0.45 Functional ≤ 10μM

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