UCSF

ZINC04098607

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 26 No

Popular Name: cristacarpin cristacarpin

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CAS Number: 74515-47-2

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) 3.97 -3.02 -10.47 2 5 0 68 354.402 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 310 0.35 Binding ≤ 10μM
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 3), Other Other 4000 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 310 0.35 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 2280 0.30 Binding ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 4000 0.29 ADME/T ≤ 10μM

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