UCSF

ZINC13507825

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 31 No

CAS Number: 88546-74-1

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) -0.34 5.3 -88.32 9 9 2 156 452.987 13
Hi High (pH 8-9.5) -0.34 3.86 -48.36 8 9 1 151 451.979 13
Hi High (pH 8-9.5) -0.29 3.81 -67.75 8 9 1 164 451.979 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 1900 0.26 Binding ≤ 10μM
FA12-1-E Coagulation Factor XII (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.30 Binding ≤ 10μM
KLKB1-3-E Plasma Kallikrein (cluster #3 Of 3), Eukaryotic Eukaryotes 31 0.34 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA12_HUMAN P00748 Coagulation Factor XII, Human 180 0.30 Binding ≤ 1μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 31 0.34 Binding ≤ 1μM
TF_HUMAN P13726 Coagulation Factor III, Human 1500 0.26 Binding ≤ 10μM
FA10_HUMAN P00742 Coagulation Factor X, Human 1900 0.26 Binding ≤ 10μM
FA12_HUMAN P00748 Coagulation Factor XII, Human 180 0.30 Binding ≤ 10μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 31 0.34 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 2500 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cell surface interactions at the vascular wall
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% )