UCSF

ZINC04962613

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 12th, 2006 23 No

Popular Name: DNC011299 DNC011299

Find On: PubMed — Wikipedia — Google

Other Names:

NSC-106080

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) 6.31 5.86 -7.65 3 4 0 65 304.349 4 ↓
Hi High (pH 8-9.5) 6.31 6.64 -54.23 2 4 -1 68 303.341 4 ↓
Hi High (pH 8-9.5) 6.31 6.63 -48.16 2 4 -1 68 303.341 4 ↓
Lo Low (pH 4.5-6) 6.31 5.63 -27.69 4 4 1 66 305.357 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-1-E Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 3900 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 3000 0.34 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 3900 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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

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