UCSF

ZINC17029224

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 12th, 2008 29 No

Popular Name: (5Z)-6-hydroxy-5-(1H-indol-3-ylmethylene)-3-(1-naphthyl)pyrimidine-2,4-dione (5Z)-6-hydroxy-5-(1H-indol-3-ylm…

Find On: PubMed — Wikipedia — Google

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) 3.61 7.11 -57.96 1 6 -1 91 380.383 2 ↓
Lo Low (pH 4.5-6) 3.16 9.71 -14.67 2 6 0 88 381.391 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA4_HUMAN P13612 Integrin Alpha-4, Human 60 0.35 Binding ≤ 1μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 60 0.35 Binding ≤ 1μM
ITA4_HUMAN P13612 Integrin Alpha-4, Human 60 0.35 Binding ≤ 10μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 60 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Integrin cell surface interactions

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

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