UCSF

ZINC16310387

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 26th, 2008 15 No

Popular Name: (p-tolylsulfonylamino)thiourea (p-tolylsulfonylamino)thiourea

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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) 1.07 1.24 -14.16 4 5 0 86 245.329 3 ↓
Mid Mid (pH 6-8) 1.07 1.38 -39.33 3 5 -1 88 244.321 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-4-O DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other Other 8980 0.47 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 8980 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 8980 0.47 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 8980 0.47 Functional ≤ 10μM

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

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