UCSF

ZINC04992727

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 14th, 2006 15 Yes

Popular Name: 5-(2-Chlorophenyl)-1H-pyrazole-3-carboxylic acid 5-(2-Chlorophenyl)-1H-pyrazole-3…

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CAS Numbers: 1197631-00-7 , 890621-13-3 , [1197631-00-7] , [890621-13-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.43 5.79 -44.18 1 4 -1 69 221.623 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 225 - 227 Enamine Building Blocks
MP 225...227 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPBT_HUMAN P05186 Alkaline Phosphatase, Tissue-nonspecific Isozyme, Human 980 0.56 Binding ≤ 1μM
PPBT_HUMAN P05186 Alkaline Phosphatase, Tissue-nonspecific Isozyme, Human 980 0.56 Binding ≤ 10μM

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

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