UCSF

ZINC36140604

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: N-[(3R)-1-[(1-amino-7-isoquinolyl)methyl]-2-oxo-pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide N-[(3R)-1-[(1-amino-7-isoquinoly…

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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) 1.92 4.39 -24.78 3 8 0 118 453.549 5 ↓
Hi High (pH 8-9.5) 1.92 5.12 -61.15 2 8 -1 120 452.541 5 ↓
Mid Mid (pH 6-8) 1.92 4.85 -44.67 4 8 1 120 454.557 5 ↓

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 22 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 22 0.35 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 22 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Common Pathway
Extrinsic Pathway
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu

Rings

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