UCSF

ZINC12381020

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 12th, 2008 23 No

Popular Name: (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(2-furyl)prop-2-enoyl]amino]propanoic (2R)-2-[[(E)-2-(furan-2-carbonyl…

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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) -0.85 4.91 -58.33 2 8 -1 125 317.277 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 42 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA12_HUMAN O43184 ADAM12, Human 42.3 0.45 Binding ≤ 1μM
ADA12_HUMAN O43184 ADAM12, Human 42.3 0.45 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.