UCSF

ZINC00876708

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2005 29 Yes

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

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Other Names:

MFCD02748428

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) 3.90 5.93 -30.4 3 7 1 99 388.403 4 ↓
Lo Low (pH 4.5-6) 3.90 -3.24 -44.77 3 7 1 98 388.403 4 ↓

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 6 0.40 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 11 0.38 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 2.7 0.41 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 11 0.38 Binding ≤ 1μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 2.7 0.41 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 11 0.38 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.