UCSF

ZINC28367965

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 33 No

Popular Name: (6S,7aS)-6-[[3-(4-bromophenyl)phenyl]methoxy]-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1- (6S,7aS)-6-[[3-(4-bromophenyl)ph…

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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) 6.67 13.53 -13.22 0 5 0 50 546.248 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.30 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB2_HUMAN P05107 Integrin Beta-2, Human 85 0.30 Functional ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 85 0.30 Functional ≤ 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
Toll Like Receptor 4 (TLR4) Cascade

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