UCSF

ZINC13522815

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 13 No

Popular Name: DNC003514 DNC003514

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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) 2.84 4.86 -17.36 3 3 0 50 258.144 3 ↓
Ref Reference (pH 7) 2.67 5.07 -11.97 3 3 0 50 258.144 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 1300 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 1300 0.63 Binding ≤ 10μM

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

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