UCSF

ZINC13761994

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 33 Yes

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) 3.15 8.87 -98.75 7 6 2 105 462.723 7
Hi High (pH 8-9.5) 3.15 8.69 -54.93 6 6 1 103 461.715 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KLKB1-3-E Plasma Kallikrein (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.22 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 120 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 0.1 0.42 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 120 0.29 Binding ≤ 1μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 5000 0.22 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 0.1 0.42 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 120 0.29 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% )