UCSF

ZINC00876711

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2005 31 Yes

Popular Name: (2Z)-2-[(2,4-dimethoxyphenyl)imino]-7-hydroxy-N-pyridin-2-yl-2H-chromene-3-carboxamide (2Z)-2-[(2,4-dimethoxyphenyl)imi…

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Other Names:

MFCD02748429

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) 3.88 -2.8 -30.78 2 8 0 106 417.421 5 ↓
Lo Low (pH 4.5-6) 3.88 -3.12 -46.15 3 8 1 107 418.429 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.35 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 12 0.36 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 21 0.35 Binding ≤ 1μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 12 0.36 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 21 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis
Retinoid metabolism and transport

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

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