UCSF

ZINC13512169

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 26 No

Popular Name: (2S)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]propanoic (2S)-2-[[(E)-2-[(5-bromofuran-2-…

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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) 1.82 8.09 -51.16 2 7 -1 111 485.108 6 ↓
Mid Mid (pH 6-8) 2.00 4.75 -63.29 2 7 -1 115 485.108 6 ↓

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 25 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA12_HUMAN O43184 ADAM12, Human 24.8 0.41 Binding ≤ 1μM
ADA12_HUMAN O43184 ADAM12, Human 24.8 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by EGFR

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