UCSF

ZINC03593169

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 20 No

Popular Name: N-[(Z)-(2-ketoindolin-3-ylidene)amino]piperidine-1-carbothioamide N-[(Z)-(2-ketoindolin-3-ylidene)…

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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) 2.64 6.79 -14.83 2 5 0 60 288.376 3 ↓
Hi High (pH 8-9.5) 3.10 4.98 -48.17 1 5 -1 64 287.368 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 3140 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50515 Z50515 Human Herpesvirus 2 3140 0.39 Functional ≤ 10μM

Rings

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

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