UCSF

ZINC16155529

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2008 15 No

Popular Name: 2-(2-oxo-1,2-dihydro-3H-indol-3-yliden)-1-hydrazinecarbothioamide 2-(2-oxo-1,2-dihydro-3H-indol-3-…

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CAS Numbers: 487-16-1 , 487-16-1, 1165809-20-0 , [487-16-1] , [487-16-1], [1165809-20-0]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.12 2.14 -14.08 4 5 0 83 220.257 2 ↓
Ref Reference (pH 7) 0.94 2.18 -36.83 5 5 1 81 221.265 3 ↓
Ref Reference (pH 7) 1.57 -0.72 -10.98 4 5 0 84 220.257 2 ↓
Hi High (pH 8-9.5) 1.57 0.07 -42.12 3 5 -1 86 219.249 2 ↓
Hi High (pH 8-9.5) 1.57 0.33 -45.23 3 5 -1 86 219.249 2 ↓
Mid Mid (pH 6-8) 2.20 0.51 -32.79 4 5 0 86 220.257 2 ↓
Mid Mid (pH 6-8) 2.20 0.57 -34.5 4 5 0 86 220.257 2 ↓
Mid Mid (pH 6-8) 2.20 -0.01 -21.28 4 5 0 86 220.257 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 2.520000000000000e+002 - 2.540000000000000e+002 KeyOrganics
mp 232 MolMall (formerly Molecular Diversity Preservation International)
melting_point 252 - 254 KeyOrganics
MP 252-254° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 8000 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 3500 0.51 Binding ≤ 10μM

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