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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'spino' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50127979
PNG
(3-(2,5-Dioxo-pyrrolidin-1-yl)-benzoic acid | CHEMB...)
Show SMILES OC(=O)c1cccc(c1)-n1c(O)ccc1O
Show InChI InChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6,13-14H,(H,15,16)
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n/an/a 33n/an/an/an/an/an/a



Instituto Politécnico Nacional

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase (AChE) from Torpedo californica (Reversible type of inhibition)


Bioorg Med Chem Lett 13: 1825-7 (2003)


BindingDB Entry DOI: 10.7270/Q2416WF2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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Instituto Politécnico Nacional

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase (AChE) from Torpedo californica (Reversible type of inhibition)


Bioorg Med Chem Lett 13: 1825-7 (2003)


BindingDB Entry DOI: 10.7270/Q2416WF2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50127981
PNG
(3-(3-Carboxy-propionylamino)-benzoic acid | CHEMBL...)
Show SMILES OC(=O)CCC(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C11H11NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
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Instituto Politécnico Nacional

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase (AChE) from Torpedo californica (Reversible type of inhibition)


Bioorg Med Chem Lett 13: 1825-7 (2003)


BindingDB Entry DOI: 10.7270/Q2416WF2
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164227
PNG
(5-Methyl-2-(2-oxo-propylsulfanyl)-thiazolo[2,3-b][...)
Show SMILES CC(=O)CSc1n[n+]2c(C)csc2s1
Show InChI InChI=1S/C8H9N2OS3/c1-5-3-13-8-10(5)9-7(14-8)12-4-6(2)11/h3H,4H2,1-2H3/q+1
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Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164216
PNG
(CHEMBL190022 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C17H22N6O4S2/c1-21(16-20-28-17-18-11-13-22(16)17)12-7-3-2-6-10-19-29(26,27)15-9-5-4-8-14(15)23(24)25/h4-5,8-9,11,13,19H,2-3,6-7,10,12H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164222
PNG
(CHEMBL193212 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)NCCCCCCNc1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C16H20N6O4S2/c23-22(24)13-7-3-4-8-14(13)28(25,26)19-10-6-2-1-5-9-17-15-20-27-16-18-11-12-21(15)16/h3-4,7-8,11-12,19H,1-2,5-6,9-10H2,(H,17,20)
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Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50164227
PNG
(5-Methyl-2-(2-oxo-propylsulfanyl)-thiazolo[2,3-b][...)
Show SMILES CC(=O)CSc1n[n+]2c(C)csc2s1
Show InChI InChI=1S/C8H9N2OS3/c1-5-3-13-8-10(5)9-7(14-8)12-4-6(2)11/h3H,4H2,1-2H3/q+1
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n/an/a 250n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against guinea pig liver transglutaminase


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50127978
PNG
(3-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-benzoic acid...)
Show SMILES OC(=O)c1cccc(c1)N1C(=O)C=CC1=O |c:13|
Show InChI InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
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Instituto Politécnico Nacional

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase (AChE) from Torpedo californica (Irreversible type of inhibition)


Bioorg Med Chem Lett 13: 1825-7 (2003)


BindingDB Entry DOI: 10.7270/Q2416WF2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50127980
PNG
(3-(3-Carboxy-acryloylamino)-benzoic acid | CHEMBL5...)
Show SMILES OC(=O)\C=C/C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C11H9NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,13)(H,14,15)(H,16,17)/b5-4-
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Instituto Politécnico Nacional

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase (AChE) from Torpedo californica (Irreversible type of inhibition)


Bioorg Med Chem Lett 13: 1825-7 (2003)


BindingDB Entry DOI: 10.7270/Q2416WF2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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Instituto Politécnico Nacional

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase (AChE) from Torpedo californica (Reversible type of inhibition)


Bioorg Med Chem Lett 13: 1825-7 (2003)


BindingDB Entry DOI: 10.7270/Q2416WF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164223
PNG
(2-{Imidazo[1,2-d][1,2,4]thiadiazol-3-yl-[6-(2-nitr...)
Show SMILES NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C18H23N7O5S2/c19-16(26)13-23(17-22-31-18-20-10-12-24(17)18)11-6-2-1-5-9-21-32(29,30)15-8-4-3-7-14(15)25(27)28/h3-4,7-8,10,12,21H,1-2,5-6,9,11,13H2,(H2,19,26)
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Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164224
PNG
(CHEMBL192921 | {Imidazo[1,2-d][1,2,4]thiadiazol-3-...)
Show SMILES OC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C18H22N6O6S2/c25-16(26)13-22(17-21-31-18-19-10-12-23(17)18)11-6-2-1-5-9-20-32(29,30)15-8-4-3-7-14(15)24(27)28/h3-4,7-8,10,12,20H,1-2,5-6,9,11,13H2,(H,25,26)
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Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164225
PNG
(CHEMBL365470 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES Cc1ccccc1S(=O)(=O)NCCCCCCNc1nsc2nccn12
Show InChI InChI=1S/C17H23N5O2S2/c1-14-8-4-5-9-15(14)26(23,24)20-11-7-3-2-6-10-18-16-21-25-17-19-12-13-22(16)17/h4-5,8-9,12-13,20H,2-3,6-7,10-11H2,1H3,(H,18,21)
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Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164226
PNG
(CHEMBL193724 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)NCCCCCCNc1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C16H20N6O4S2/c23-22(24)13-5-7-14(8-6-13)28(25,26)19-10-4-2-1-3-9-17-15-20-27-16-18-11-12-21(15)16/h5-8,11-12,19H,1-4,9-10H2,(H,17,20)
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n/an/a 910n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164218
PNG
(CHEMBL192770 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)NCCCCCCNc1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C16H20N6O4S2/c23-22(24)13-6-5-7-14(12-13)28(25,26)19-9-4-2-1-3-8-17-15-20-27-16-18-10-11-21(15)16/h5-7,10-12,19H,1-4,8-9H2,(H,17,20)
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Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164221
PNG
(CHEMBL189379 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCCCCCNc1nsc2nccn12
Show InChI InChI=1S/C17H23N5O2S2/c1-14-6-8-15(9-7-14)26(23,24)20-11-5-3-2-4-10-18-16-21-25-17-19-12-13-22(16)17/h6-9,12-13,20H,2-5,10-11H2,1H3,(H,18,21)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164219
PNG
(CHEMBL190568 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES O=S(=O)(NCCCCCCNc1nsc2nccn12)c1ccccc1
Show InChI InChI=1S/C16H21N5O2S2/c22-25(23,14-8-4-3-5-9-14)19-11-7-2-1-6-10-17-15-20-24-16-18-12-13-21(15)16/h3-5,8-9,12-13,19H,1-2,6-7,10-11H2,(H,17,20)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50164216
PNG
(CHEMBL190022 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C17H22N6O4S2/c1-21(16-20-28-17-18-11-13-22(16)17)12-7-3-2-6-10-19-29(26,27)15-9-5-4-8-14(15)23(24)25/h4-5,8-9,11,13,19H,2-3,6-7,10,12H2,1H3
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n/an/a 6.20E+3n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against guinea pig liver transglutaminase


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50164222
PNG
(CHEMBL193212 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)NCCCCCCNc1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C16H20N6O4S2/c23-22(24)13-7-3-4-8-14(13)28(25,26)19-10-6-2-1-5-9-17-15-20-27-16-18-11-12-21(15)16/h3-4,7-8,11-12,19H,1-2,5-6,9-10H2,(H,17,20)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against guinea pig liver transglutaminase


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164217
PNG
(CHEMBL192660 | N*1*-Imidazo[1,2-d][1,2,4]thiadiazo...)
Show SMILES NCCCCCCNc1nsc2nccn12
Show InChI InChI=1S/C10H17N5S/c11-5-3-1-2-4-6-12-9-14-16-10-13-7-8-15(9)10/h7-8H,1-6,11H2,(H,12,14)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50164224
PNG
(CHEMBL192921 | {Imidazo[1,2-d][1,2,4]thiadiazol-3-...)
Show SMILES OC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C18H22N6O6S2/c25-16(26)13-22(17-21-31-18-19-10-12-23(17)18)11-6-2-1-5-9-20-32(29,30)15-8-4-3-7-14(15)24(27)28/h3-4,7-8,10,12,20H,1-2,5-6,9,11,13H2,(H,25,26)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against guinea pig liver transglutaminase


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50164223
PNG
(2-{Imidazo[1,2-d][1,2,4]thiadiazol-3-yl-[6-(2-nitr...)
Show SMILES NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C18H23N7O5S2/c19-16(26)13-23(17-22-31-18-20-10-12-24(17)18)11-6-2-1-5-9-21-32(29,30)15-8-4-3-7-14(15)25(27)28/h3-4,7-8,10,12,21H,1-2,5-6,9,11,13H2,(H2,19,26)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against guinea pig liver transglutaminase


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164220
PNG
(CHEMBL192376 | N-Hexyl-2-nitro-benzenesulfonamide)
Show SMILES CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C12H18N2O4S/c1-2-3-4-7-10-13-19(17,18)12-9-6-5-8-11(12)14(15)16/h5-6,8-9,13H,2-4,7,10H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50164215
PNG
(2-Nitro-N-[6-(3-nitro-pyridin-2-ylamino)-hexyl]-be...)
Show SMILES [O-][N+](=O)c1cccnc1NCCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H21N5O6S/c23-21(24)14-8-3-4-10-16(14)29(27,28)20-13-6-2-1-5-11-18-17-15(22(25)26)9-7-12-19-17/h3-4,7-10,12,20H,1-2,5-6,11,13H2,(H,18,19)
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n/an/a 1.70E+5n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


J Med Chem 48: 2266-9 (2005)


Article DOI: 10.1021/jm049221w
BindingDB Entry DOI: 10.7270/Q2R210XM
More data for this
Ligand-Target Pair