UCSF

ZINC43130513

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 37 No

Popular Name: BMS-688521 BMS-688521

Find On: PubMed — Wikipedia — Google

CAS Number: 893397-44-9

Other Names:

MFCD17342602

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) 4.55 14.04 -57.75 1 9 0 122 536.375 4 ↓
Mid Mid (pH 6-8) 4.55 13.64 -57.51 0 9 -1 121 535.367 4 ↓

Vendor Notes

Note Type Comments Provided By
Indications immunosuppressive KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITAL_MOUSE P24063 Integrin Alpha-L, Mouse 150 0.26 Binding ≤ 1μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 2.5 0.33 Binding ≤ 1μM
ITAL_MOUSE P24063 Integrin Alpha-L, Mouse 150 0.26 Binding ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 2.5 0.33 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.