UCSF

ZINC29127489

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 30 No

Popular Name: (5Z)-5-[(1-methylindol-3-yl)methylene]-1-(1-naphthyl)hexahydropyrimidine-2,4,6-trione (5Z)-5-[(1-methylindol-3-yl)meth…

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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) 3.68 9.65 -57.28 0 6 -1 80 394.41 2 ↓
Lo Low (pH 4.5-6) 3.22 11.43 -14.63 1 6 0 77 395.418 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 180 0.31 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA4_HUMAN P13612 Integrin Alpha-4, Human 180 0.31 Binding ≤ 1μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 180 0.31 Binding ≤ 1μM
ITA4_HUMAN P13612 Integrin Alpha-4, Human 180 0.31 Binding ≤ 10μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 180 0.31 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.