UCSF

ZINC06094108

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2006 16 No

Popular Name: 5-iodo-3-sulfanylcarbonimidoylazo-1H-indol-2-ol 5-iodo-3-sulfanylcarbonimidoylaz…

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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) 3.09 1.54 -39.32 5 5 1 88 347.161 2 ↓
Hi High (pH 8-9.5) 3.09 2.36 -13.98 4 5 0 91 346.153 2 ↓
Mid Mid (pH 6-8) 2.63 1.41 -39.54 3 5 -1 86 345.145 2 ↓
Mid Mid (pH 6-8) 2.63 1.16 -37.12 3 5 -1 86 345.145 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 9000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 1000 0.53 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 1000 0.53 Binding ≤ 10μM

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

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