UCSF

ZINC28238972

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 37 Yes

Popular Name: 2-(6-chloro-2-naphthyl)-N-[4-[2-(dimethylaminomethyl)phenyl]-2-fluoro-phenyl]-5-methyl-pyrazole-3-ca 2-(6-chloro-2-naphthyl)-N-[4-[2-…

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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) 6.70 16.5 -37.08 2 5 1 51 514.024 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
KLK1-1-E Kallikrein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9700 0.19 Binding ≤ 10μM
THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 1.5 0.33 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 1.5 0.33 Binding ≤ 10μM
KLK1_HUMAN P06870 Kallikrein 1, Human 9700 0.19 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 5500 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Common Pathway
Extrinsic Pathway
G alpha (q) signalling events
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Peptide ligand-binding receptors
Platelet Aggregation (Plug Formation)
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Thrombin signalling through proteinase activated receptors (PARs)
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu

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

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