UCSF

ZINC01699211

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 28 Yes

Popular Name: N-[5,6-diamino-4-(benzhydrylamino)pyridin-1-ium-2-yl]carbamic-acid-ethyl-ester N-[5,6-diamino-4-(benzhydrylamin…

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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) 3.57 6.77 -29.85 7 7 1 117 378.456 7 ↓
Hi High (pH 8-9.5) 3.75 5.25 -18.02 6 7 0 119 377.448 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 260 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 260 0.33 Functional ≤ 10μM

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

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