UCSF

ZINC13761969

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 35 No

Popular Name: (2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid (2R,4R)-1-((2S)-5-Guanidino-2-(3…

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CAS Number: 74863-84-6

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) -0.91 6.88 -81.56 7 11 0 185 508.645 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 19 0.31 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_BOVIN P00735 Thrombin, Bovin 19 0.31 Binding ≤ 1μM
THRB_BOVIN P00735 Thrombin, Bovin 19 0.31 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 5000 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cell surface interactions at the vascular wall
Cobalamin (Cbl, vitamin B12) transport and metabolism
Common 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% )