UCSF

ZINC06473379

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 31st, 2006 18 No

Popular Name: (2-hydroxy-5-nitro-1H-indol-3-yl)iminothiourea (2-hydroxy-5-nitro-1H-indol-3-yl…

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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) 1.05 2.84 -16.85 4 8 0 129 265.254 3 ↓
Ref Reference (pH 7) 1.05 2.72 -17.76 4 8 0 129 265.254 3 ↓
Hi High (pH 8-9.5) 1.96 1.97 -17.27 4 8 0 137 265.254 3 ↓
Mid Mid (pH 6-8) 1.51 1.02 -35.34 3 8 -1 132 264.246 3 ↓
Mid Mid (pH 6-8) 1.51 0.78 -34.41 3 8 -1 132 264.246 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 4400 0.42 Binding ≤ 10μM

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