UCSF

ZINC13488295

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 16 No

Popular Name: (2R)-2-[(2-bromobenzoyl)amino]-3-sulfanyl-propanoic (2R)-2-[(2-bromobenzoyl)amino]-3…

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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) -0.01 4.62 -52.4 1 4 -1 69 303.157 4 ↓
Hi High (pH 8-9.5) -0.01 5.16 -116.46 1 4 -2 69 302.149 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4260 0.47 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 4260 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 4260 0.47 Binding ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 4260 0.47 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
Interferon gamma signaling

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

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