UCSF

ZINC01710915

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Substance Information

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

Popular Name: 3-(3-chloro-1,4-diketo-2-naphthyl)-4-keto-pent-2-en-2-olate 3-(3-chloro-1,4-diketo-2-naphthy…

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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) 2.02 9.64 -45.1 0 4 -1 74 289.694 2 ↓
Mid Mid (pH 6-8) 1.26 2.5 -12.45 0 4 0 68 290.702 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 800 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 720 0.43 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 720 0.43 Binding ≤ 10μM

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

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