UCSF

ZINC01490578

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 37 No

Other Names:

DNC000574

LS-128113

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) 4.45 -1.53 -64.17 4 7 1 108 533.527 7

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 150 0.26 Binding ≤ 10μM
FA9-1-E Coagulation Factor IX (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.21 Binding ≤ 10μM
KLK1-2-E Kallikrein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 61 0.27 Binding ≤ 10μM
KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.27 Binding ≤ 10μM
PROC-1-E Vitamin K-dependent Protein C (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.22 Binding ≤ 10μM
THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 150 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.15 0.37 Binding ≤ 1μM
KLK1_HUMAN P06870 Kallikrein 1, Human 61 0.27 Binding ≤ 1μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 61 0.27 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 60 0.27 Binding ≤ 1μM
TRY2_HUMAN P07478 Trypsin II, Human 60 0.27 Binding ≤ 1μM
FA9_HUMAN P00740 Coagulation Factor IX, Human 2200 0.21 Binding ≤ 10μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.15 0.37 Binding ≤ 10μM
KLK1_HUMAN P06870 Kallikrein 1, Human 61 0.27 Binding ≤ 10μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 61 0.27 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 6000 0.20 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 60 0.27 Binding ≤ 10μM
TRY2_HUMAN P07478 Trypsin II, Human 60 0.27 Binding ≤ 10μM
PROC_HUMAN P04070 Vitamin K-dependent Protein C, Human 1800 0.22 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 137 0.26 Functional ≤ 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

Analogs ( Draw Identity 99% 90% 80% 70% )

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