UCSF

ZINC13808164

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 17 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) 1.04 2.78 -11.78 5 6 0 108 256.331 4
Hi High (pH 8-9.5) 1.04 3.01 -45.62 4 6 -1 110 255.323 4
Hi High (pH 8-9.5) 1.04 3.05 -43.08 4 6 -1 110 255.323 4
Mid Mid (pH 6-8) 0.91 2.8 -11.49 5 6 0 111 256.331 3

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 219 0.55 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1100 0.49 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 219 0.55 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 219 0.55 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 1100 0.49 Binding ≤ 10μM
TRY2_HUMAN P07478 Trypsin II, Human 1100 0.49 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.