UCSF

ZINC18046173

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2008 25 No

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) 2.14 3.14 -16.09 5 9 0 136 361.431 7
Hi High (pH 8-9.5) 2.14 3.42 -49.75 4 9 -1 138 360.423 7
Hi High (pH 8-9.5) 2.14 3.46 -47.14 4 9 -1 138 360.423 7
Mid Mid (pH 6-8) 2.01 3.44 -25.37 5 9 0 142 361.431 6
Mid Mid (pH 6-8) 2.01 3.33 -43.39 6 9 1 140 362.439 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 139 0.38 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1355 0.33 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1355 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 139 0.38 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 139 0.38 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 1355 0.33 Binding ≤ 10μM
TRY2_HUMAN P07478 Trypsin II, Human 1355 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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