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BDBM98590 (2S)-3-benzyloxy-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxy-propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanamide::US8476306, 6.16

SMILES: CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N

InChI Key: InChIKey=JXDRVTULOVVFJK-KDVIAZGZSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 98590   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Trypsin


(Rattus norvegicus)
BDBM98590
PNG
((2S)-3-benzyloxy-2-[[(2R)-2-(benzylsulfonylamino)-...)
Show SMILES CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H35N5O6S/c1-20(40-18-22-8-4-2-5-9-22)26(29(37)32-16-21-12-14-24(15-13-21)27(30)31)33-28(36)25(17-35)34-41(38,39)19-23-10-6-3-7-11-23/h2-15,20,25-26,34-35H,16-19H2,1H3,(H3,30,31)(H,32,37)(H,33,36)/t20?,25-,26+/m1/s1
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PC cid
PC sid
UniChem

Similars

US Patent
11 -10.8n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Trypsin


Citation and Details
More data for this
Ligand-Target Pair
Plasminogen activator urokinase


(Rattus norvegicus)
BDBM98590
PNG
((2S)-3-benzyloxy-2-[[(2R)-2-(benzylsulfonylamino)-...)
Show SMILES CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H35N5O6S/c1-20(40-18-22-8-4-2-5-9-22)26(29(37)32-16-21-12-14-24(15-13-21)27(30)31)33-28(36)25(17-35)34-41(38,39)19-23-10-6-3-7-11-23/h2-15,20,25-26,34-35H,16-19H2,1H3,(H3,30,31)(H,32,37)(H,33,36)/t20?,25-,26+/m1/s1
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MMDB

KEGG

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PC sid
UniChem

Similars

US Patent
61 -9.80n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Plasminogen activator urokinase


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98590
PNG
((2S)-3-benzyloxy-2-[[(2R)-2-(benzylsulfonylamino)-...)
Show SMILES CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H35N5O6S/c1-20(40-18-22-8-4-2-5-9-22)26(29(37)32-16-21-12-14-24(15-13-21)27(30)31)33-28(36)25(17-35)34-41(38,39)19-23-10-6-3-7-11-23/h2-15,20,25-26,34-35H,16-19H2,1H3,(H3,30,31)(H,32,37)(H,33,36)/t20?,25-,26+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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PC sid
UniChem

Similars

US Patent
100 -9.51n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


Citation and Details
More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM98590
PNG
((2S)-3-benzyloxy-2-[[(2R)-2-(benzylsulfonylamino)-...)
Show SMILES CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H35N5O6S/c1-20(40-18-22-8-4-2-5-9-22)26(29(37)32-16-21-12-14-24(15-13-21)27(30)31)33-28(36)25(17-35)34-41(38,39)19-23-10-6-3-7-11-23/h2-15,20,25-26,34-35H,16-19H2,1H3,(H3,30,31)(H,32,37)(H,33,36)/t20?,25-,26+/m1/s1
PDB
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US Patent
1.10E+3 -8.10n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Plasmin


Citation and Details
More data for this
Ligand-Target Pair