UCSF

ZINC05966264

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 20th, 2006 15 No

Popular Name: 1,2-Benzenediol, 4-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- (9CI) 1,2-Benzenediol, 4-(1,2,3,6-tetr…

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CAS Number: 90684-16-5

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) 1.36 -1.7 -41.66 3 3 1 44 206.265 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHPR-1-E Dihydropteridine Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHPR_RAT P11348 Dihydropteridine Reductase, Rat 3300 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Phenylalanine and tyrosine catabolism

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

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