UCSF

ZINC58548617

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 39 No

Popular Name: (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrroli (2S)-1-[(2R)-2-(benzylsulfonylam…

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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) -0.91 4.74 -108.38 11 12 2 211 558.709 14 ↓

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 2 0.31 Binding ≤ 10μM
KLKB1-3-E Plasma Kallikrein (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.29 Binding ≤ 10μM
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 39 0.27 Binding ≤ 10μM
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.26 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
TM11D-1-E Transmembrane Protease Serine 11D (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.28 Binding ≤ 10μM
TMPS2-1-E Transmembrane Protease Serine 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.28 Binding ≤ 10μM
TMPS6-1-E Transmembrane Protease Serine 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 2.4 0.31 Binding ≤ 1μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 55 0.26 Binding ≤ 1μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 8.3 0.29 Binding ≤ 1μM
PLMN_HUMAN P00747 Plasminogen, Human 39 0.27 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 1.94 0.31 Binding ≤ 1μM
TM11D_HUMAN O60235 Transmembrane Protease Serine 11D, Human 19 0.28 Binding ≤ 1μM
TMPS2_HUMAN O15393 Transmembrane Protease Serine 2, Human 20 0.28 Binding ≤ 1μM
TMPS6_HUMAN Q8IU80 Transmembrane Protease Serine 6, Human 170 0.24 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 2.4 0.31 Binding ≤ 10μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 55 0.26 Binding ≤ 10μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 8.3 0.29 Binding ≤ 10μM
PLMN_HUMAN P00747 Plasminogen, Human 39 0.27 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 1.94 0.31 Binding ≤ 10μM
TM11D_HUMAN O60235 Transmembrane Protease Serine 11D, Human 19 0.28 Binding ≤ 10μM
TMPS2_HUMAN O15393 Transmembrane Protease Serine 2, Human 20 0.28 Binding ≤ 10μM
TMPS6_HUMAN Q8IU80 Transmembrane Protease Serine 6, Human 170 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cell surface interactions at the vascular wall
Common Pathway
Degradation of the extracellular matrix
Dissolution of Fibrin Clot
Extrinsic Pathway
G alpha (q) signalling events
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Peptide ligand-binding receptors
Platelet Aggregation (Plug Formation)
Platelet degranulation
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Signaling by PDGF
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.