UCSF

ZINC38576901

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2010 35 Yes

Popular Name: 6-[4-[1-(dimethylaminomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydro 6-[4-[1-(dimethylaminomethyl)cyc…

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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) 4.64 13.6 -44.1 1 6 1 52 485.53 7 ↓

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 0 0.00 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 191 0.27 Binding ≤ 10μM
Z102222-1-O Plasma (cluster #1 Of 1), Other Other 1 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.40 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 191 0.27 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.40 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 191 0.27 Binding ≤ 10μM
Z102222 Z102222 Plasma 1.3 0.36 Functional ≤ 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

Rings

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