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BDBM141391 US8921319, 15

SMILES: OC(=O)[C@@H]1Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2

InChI Key: InChIKey=MQTMFZBGEJWSRJ-WDYNHAJCSA-N

Data: 4 KI

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 = 141391   
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
Plasminogen


(Homo sapiens (Human))
BDBM141391
PNG
(US8921319, 15)
Show SMILES OC(=O)[C@@H]1Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2 |r,wU:28.29,wD:3.2,(3.08,3.56,;1.6,3.96,;1.2,5.44,;.51,2.87,;.91,1.38,;2.39,.98,;2.79,-.51,;4.28,-.9,;5.37,.18,;6.86,-.21,;7.58,-1.48,;9.07,-1.08,;6.81,-2.82,;5.55,-3.27,;4.22,-2.5,;2.89,-3.27,;2.89,-4.81,;4.22,-5.58,;5.55,-4.81,;1.4,-5.21,;.31,-4.12,;-1.02,-4.89,;.31,-2.58,;-.29,-.85,;-1.62,-1.62,;-2.96,-.85,;-2.96,.69,;-4.05,1.78,;-3.65,3.27,;-4.98,4.04,;-6.32,3.27,;-6.71,4.75,;-4.73,2.84,;-7.74,2.45,;-7.74,.91,;-9.07,.14,;-9.07,-1.4,;-7.74,-2.17,;-6.4,-1.4,;-6.4,.14,;-2.31,4.04,;-2.31,5.58,;-.98,3.27,;-1.62,1.46,;-.29,.69,;4.97,1.67,;3.48,2.07,)|
Show InChI InChI=1S/C33H38N6O7S/c40-30-20-38-14-16-39(17-15-38)21-31(41)35-27-12-8-24(9-13-27)19-29(33(43)44)36-32(42)28(18-23-6-10-26(34-30)11-7-23)37-47(45,46)22-25-4-2-1-3-5-25/h1-13,28-29,37H,14-22H2,(H,34,40)(H,35,41)(H,36,42)(H,43,44)/t28-,29+/m1/s1
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0.680n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM141391
PNG
(US8921319, 15)
Show SMILES OC(=O)[C@@H]1Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2 |r,wU:28.29,wD:3.2,(3.08,3.56,;1.6,3.96,;1.2,5.44,;.51,2.87,;.91,1.38,;2.39,.98,;2.79,-.51,;4.28,-.9,;5.37,.18,;6.86,-.21,;7.58,-1.48,;9.07,-1.08,;6.81,-2.82,;5.55,-3.27,;4.22,-2.5,;2.89,-3.27,;2.89,-4.81,;4.22,-5.58,;5.55,-4.81,;1.4,-5.21,;.31,-4.12,;-1.02,-4.89,;.31,-2.58,;-.29,-.85,;-1.62,-1.62,;-2.96,-.85,;-2.96,.69,;-4.05,1.78,;-3.65,3.27,;-4.98,4.04,;-6.32,3.27,;-6.71,4.75,;-4.73,2.84,;-7.74,2.45,;-7.74,.91,;-9.07,.14,;-9.07,-1.4,;-7.74,-2.17,;-6.4,-1.4,;-6.4,.14,;-2.31,4.04,;-2.31,5.58,;-.98,3.27,;-1.62,1.46,;-.29,.69,;4.97,1.67,;3.48,2.07,)|
Show InChI InChI=1S/C33H38N6O7S/c40-30-20-38-14-16-39(17-15-38)21-31(41)35-27-12-8-24(9-13-27)19-29(33(43)44)36-32(42)28(18-23-6-10-26(34-30)11-7-23)37-47(45,46)22-25-4-2-1-3-5-25/h1-13,28-29,37H,14-22H2,(H,34,40)(H,35,41)(H,36,42)(H,43,44)/t28-,29+/m1/s1
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PC sid
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US Patent
320n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM141391
PNG
(US8921319, 15)
Show SMILES OC(=O)[C@@H]1Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2 |r,wU:28.29,wD:3.2,(3.08,3.56,;1.6,3.96,;1.2,5.44,;.51,2.87,;.91,1.38,;2.39,.98,;2.79,-.51,;4.28,-.9,;5.37,.18,;6.86,-.21,;7.58,-1.48,;9.07,-1.08,;6.81,-2.82,;5.55,-3.27,;4.22,-2.5,;2.89,-3.27,;2.89,-4.81,;4.22,-5.58,;5.55,-4.81,;1.4,-5.21,;.31,-4.12,;-1.02,-4.89,;.31,-2.58,;-.29,-.85,;-1.62,-1.62,;-2.96,-.85,;-2.96,.69,;-4.05,1.78,;-3.65,3.27,;-4.98,4.04,;-6.32,3.27,;-6.71,4.75,;-4.73,2.84,;-7.74,2.45,;-7.74,.91,;-9.07,.14,;-9.07,-1.4,;-7.74,-2.17,;-6.4,-1.4,;-6.4,.14,;-2.31,4.04,;-2.31,5.58,;-.98,3.27,;-1.62,1.46,;-.29,.69,;4.97,1.67,;3.48,2.07,)|
Show InChI InChI=1S/C33H38N6O7S/c40-30-20-38-14-16-39(17-15-38)21-31(41)35-27-12-8-24(9-13-27)19-29(33(43)44)36-32(42)28(18-23-6-10-26(34-30)11-7-23)37-47(45,46)22-25-4-2-1-3-5-25/h1-13,28-29,37H,14-22H2,(H,34,40)(H,35,41)(H,36,42)(H,43,44)/t28-,29+/m1/s1
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antibodypedia
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PC cid
PC sid
UniChem
US Patent
8.40E+3n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM141391
PNG
(US8921319, 15)
Show SMILES OC(=O)[C@@H]1Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2 |r,wU:28.29,wD:3.2,(3.08,3.56,;1.6,3.96,;1.2,5.44,;.51,2.87,;.91,1.38,;2.39,.98,;2.79,-.51,;4.28,-.9,;5.37,.18,;6.86,-.21,;7.58,-1.48,;9.07,-1.08,;6.81,-2.82,;5.55,-3.27,;4.22,-2.5,;2.89,-3.27,;2.89,-4.81,;4.22,-5.58,;5.55,-4.81,;1.4,-5.21,;.31,-4.12,;-1.02,-4.89,;.31,-2.58,;-.29,-.85,;-1.62,-1.62,;-2.96,-.85,;-2.96,.69,;-4.05,1.78,;-3.65,3.27,;-4.98,4.04,;-6.32,3.27,;-6.71,4.75,;-4.73,2.84,;-7.74,2.45,;-7.74,.91,;-9.07,.14,;-9.07,-1.4,;-7.74,-2.17,;-6.4,-1.4,;-6.4,.14,;-2.31,4.04,;-2.31,5.58,;-.98,3.27,;-1.62,1.46,;-.29,.69,;4.97,1.67,;3.48,2.07,)|
Show InChI InChI=1S/C33H38N6O7S/c40-30-20-38-14-16-39(17-15-38)21-31(41)35-27-12-8-24(9-13-27)19-29(33(43)44)36-32(42)28(18-23-6-10-26(34-30)11-7-23)37-47(45,46)22-25-4-2-1-3-5-25/h1-13,28-29,37H,14-22H2,(H,34,40)(H,35,41)(H,36,42)(H,43,44)/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
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PC cid
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UniChem
US Patent
>1.00E+4n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair