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BDBM50066620 2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid::CHEMBL48604

SMILES: NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1

InChI Key: InChIKey=NKMYAABWJWHHLH-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 50066620   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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59n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against Coagulation factor X


J Med Chem 42: 1749-56 (1999)


Article DOI: 10.1021/jm980667k
BindingDB Entry DOI: 10.7270/Q2FX78NF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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59n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory constant against human coagulation factor Xa (fXa)


J Med Chem 45: 2484-93 (2002)


Article DOI: 10.1021/jm0200660
BindingDB Entry DOI: 10.7270/Q24J0FTH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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59n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X was determined


J Med Chem 46: 5691-9 (2003)


Article DOI: 10.1021/jm030288d
BindingDB Entry DOI: 10.7270/Q23J3CCP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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59n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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570n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine trypsin for general specificity against serine proteases


J Med Chem 45: 2484-93 (2002)


Article DOI: 10.1021/jm0200660
BindingDB Entry DOI: 10.7270/Q24J0FTH
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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570n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against bovine trypsin.


J Med Chem 42: 1749-56 (1999)


Article DOI: 10.1021/jm980667k
BindingDB Entry DOI: 10.7270/Q2FX78NF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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570n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against bovine trypsin.


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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2.70E+4n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against human thrombin (FIIa)


J Med Chem 42: 1749-56 (1999)


Article DOI: 10.1021/jm980667k
BindingDB Entry DOI: 10.7270/Q2FX78NF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
PDB

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PC sid
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PubMed
2.70E+4n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade


J Med Chem 45: 2484-93 (2002)


Article DOI: 10.1021/jm0200660
BindingDB Entry DOI: 10.7270/Q24J0FTH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066620
PNG
(2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic aci...)
Show SMILES NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(N)=N)n2)C(O)=O)c1
Show InChI InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
PDB

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PC cid
PC sid
UniChem

Patents


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Article
PubMed
2.70E+4n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human thrombin


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair