UCSF

ZINC04769916

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 3rd, 2006 28 No

Popular Name: 2-[2-benzoylamino-3-(2-fluorophenyl)-prop-2-enoyl]amino-3-methyl-butanoic 2-[2-benzoylamino-3-(2-fluorophe…

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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) 1.53 0.78 -71.2 2 6 -1 98 383.399 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA12_HUMAN O43184 ADAM12, Human 40.5 0.37 Binding ≤ 1μM
ADA12_HUMAN O43184 ADAM12, Human 40.5 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by EGFR

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

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