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BDBM98587 (2R)-N-[(1S)-1-(benzyloxymethyl)-2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-2-(benzylsulfonylamino)-3-hydroxy-propanamide::US8476306, 6.13

SMILES: NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1

InChI Key: InChIKey=RLZYVXBJYQEXBP-RPBOFIJWSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 98587   
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)
BDBM98587
PNG
((2R)-N-[(1S)-1-(benzyloxymethyl)-2-[(4-carbamimido...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
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PC cid
PC sid
PDB
UniChem

Similars

US Patent
6.80 -11.1n/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)
BDBM98587
PNG
((2R)-N-[(1S)-1-(benzyloxymethyl)-2-[(4-carbamimido...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
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US Patent
28 -10.3n/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
Plasmin


(Rattus norvegicus)
BDBM98587
PNG
((2R)-N-[(1S)-1-(benzyloxymethyl)-2-[(4-carbamimido...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
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US Patent
270 -8.92n/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
Thrombin


(Rattus norvegicus)
BDBM98587
PNG
((2R)-N-[(1S)-1-(benzyloxymethyl)-2-[(4-carbamimido...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
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US Patent
480 -8.59n/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