UCSF

ZINC13375248

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 9 No

Popular Name: Aziridine, S-2,3-dicarboxy- Aziridine, S-2,3-dicarboxy-

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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) -1.57 -1.12 -32.83 3 5 0 94 131.087 2 ↓
Mid Mid (pH 6-8) -1.57 -2.75 -43.03 2 5 -1 99 130.079 2 ↓
Mid Mid (pH 6-8) -1.57 -0.79 -100.11 1 5 -2 102 129.071 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0753003A1; EP0753003B1; US5668128 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FUMH-1-E Fumarate Hydratase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 80 1.10 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FUMH_PIG P10173 Fumarate Hydratase, Mitochondrial, Pig 80 1.10 Binding ≤ 1μM
FUMH_PIG P10173 Fumarate Hydratase, Mitochondrial, Pig 80 1.10 Binding ≤ 10μM

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

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