UCSF

ZINC36107659

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 43 No

Popular Name: ethyl ethyl

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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) 3.07 15.03 -78.41 6 10 2 138 587.721 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.25 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 5000 0.17 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 200 0.22 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 21 0.25 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 200 0.22 Binding ≤ 1μM
TRY2_HUMAN P07478 Trypsin II, Human 200 0.22 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 21 0.25 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 5000 0.17 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 200 0.22 Binding ≤ 10μM
TRY2_HUMAN P07478 Trypsin II, Human 200 0.22 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
Extrinsic 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.