UCSF

ZINC01665651

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 25 Yes

Popular Name: 4,4'-(Propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) bis(2-hydroxyethanesulfonate) 4,4'-(Propane-1,3-diylbis(oxy))b…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 496-00-4 , 614-87-9

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) 2.19 -6.15 -84.43 8 6 2 121 472.181 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 535 0.35 Binding ≤ 10μM
THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 946 0.34 Binding ≤ 10μM
UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1570 0.33 Binding ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 16 0.44 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1170 0.33 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 19 0.43 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6400 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ST14_HUMAN Q9Y5Y6 Matriptase, Human 535 0.35 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 946 0.34 Binding ≤ 1μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 535 0.35 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 946 0.34 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 1570 0.33 Binding ≤ 10μM
Z50459 Z50459 Leishmania Donovani 1170 0.33 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 16 0.44 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 19 0.43 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 6400 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Common Pathway
Dissolution of Fibrin Clot
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.