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BDBM17295 BIBT0871::ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate

SMILES: CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1

InChI Key: InChIKey=RNOYCNIZOAIUSV-LSWMGQQCSA-N

Data: 8 KI

PDB links: 3 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 17295   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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57 -10.3n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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110 -9.87n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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140 -9.72n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasminogen


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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6.80E+3 -7.33n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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9.00E+3 -7.16n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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>4.00E+4>-6.24n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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4.40E+4 -6.18n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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>5.00E+4>-6.10n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair