UCSF

ZINC36107735

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 44 No

Popular Name: (2S)-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-3-methyl-2-[[(2S)-3-phenyl-2-[N'-(phenylcarba (2S)-N-[(1S)-4-guanidino-1-(thia…

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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) 1.52 7.81 -47.18 10 13 1 205 622.776 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA11-1-E Coagulation Factor XI (cluster #1 Of 1), Eukaryotic Eukaryotes 1920 0.18 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 935 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 935 0.19 Binding ≤ 1μM
FA11_HUMAN P03951 Coagulation Factor XI, Human 1920 0.18 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 935 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
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

Rings

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

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