UCSF

ZINC03369679

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 18 No

Popular Name: 2-[(2-bromobenzoyl)amino]-4-(methylthio)butanoic acid 2-[(2-bromobenzoyl)amino]-4-(met…

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CAS Number: 1396971-17-7

Other Names:

MFCD02366130

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) 0.46 -1.16 -56.54 1 4 -1 69 331.211 6 ↓

Vendor Notes

Note Type Comments Provided By
MP 171 - 173 Enamine Building Blocks
MP 171...173 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 7460 0.40 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 7460 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 7460 0.40 Binding ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 7460 0.40 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% )