UCSF

ZINC36107688

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 32 No

Popular Name: 2-[[(1R)-2-[(2S)-2-[(5-carbamimidoylthiazol-2-yl)methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-1-(cyclohe 2-[[(1R)-2-[(2S)-2-[(5-carbamimi…

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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) -1.33 5.58 -76.22 7 10 1 171 463.584 10 ↓
Hi High (pH 8-9.5) -1.33 4.31 -88.5 6 10 0 166 462.576 10 ↓
Hi High (pH 8-9.5) -1.33 4.34 -66.3 5 10 -1 164 461.568 10 ↓

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 51 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 50.9 0.32 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 50.9 0.32 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.