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Compile Data Set for Download or QSAR

Found 3836 hits with Last Name = 'good' and Initial = 'a'   
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
Prothrombin


(Homo sapiens (Human))
BDBM50034582
PNG
(CHEMBL2448441 | Peptide boronate)
Show SMILES Br.[H][C@@]12CC3CC(C3(C)C)[C@]1(C)OB(O2)C(CCC\C(S)=N\N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |TLB:11:10:7:5,THB:12:10:7:5,14:2:7:5|
Show InChI InChI=1S/C37H50BN5O6S.BrH/c1-36(2)26-21-29(36)37(3)30(22-26)48-38(49-37)31(17-10-18-32(50)42-39)41-33(44)28-16-11-19-43(28)34(45)27(20-24-12-6-4-7-13-24)40-35(46)47-23-25-14-8-5-9-15-25;/h4-9,12-15,26-31H,10-11,16-23,39H2,1-3H3,(H,40,46)(H,41,44)(H,42,50);1H/t26?,27-,28-,29?,30+,31?,37-;/m0./s1
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0.00150n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034581
PNG
(CHEMBL36744 | Peptide boronate)
Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H54BN3O7/c1-42(2)32-26-34(42)43(3)35(27-32)53-44(54-43)36(23-15-25-51-4)45-39(48)33-22-14-24-47(33)40(49)38(46-41(50)52-28-29-16-8-5-9-17-29)37(30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,32-38H,14-15,22-28H2,1-4H3,(H,45,48)(H,46,50)/t32?,33-,34?,35+,36?,38-,43-/m0/s1
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0.00200n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034581
PNG
(CHEMBL36744 | Peptide boronate)
Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H54BN3O7/c1-42(2)32-26-34(42)43(3)35(27-32)53-44(54-43)36(23-15-25-51-4)45-39(48)33-22-14-24-47(33)40(49)38(46-41(50)52-28-29-16-8-5-9-17-29)37(30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,32-38H,14-15,22-28H2,1-4H3,(H,45,48)(H,46,50)/t32?,33-,34?,35+,36?,38-,43-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against gamma thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM50034582
PNG
(CHEMBL2448441 | Peptide boronate)
Show SMILES Br.[H][C@@]12CC3CC(C3(C)C)[C@]1(C)OB(O2)C(CCC\C(S)=N\N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |TLB:11:10:7:5,THB:12:10:7:5,14:2:7:5|
Show InChI InChI=1S/C37H50BN5O6S.BrH/c1-36(2)26-21-29(36)37(3)30(22-26)48-38(49-37)31(17-10-18-32(50)42-39)41-33(44)28-16-11-19-43(28)34(45)27(20-24-12-6-4-7-13-24)40-35(46)47-23-25-14-8-5-9-15-25;/h4-9,12-15,26-31H,10-11,16-23,39H2,1-3H3,(H,40,46)(H,41,44)(H,42,50);1H/t26?,27-,28-,29?,30+,31?,37-;/m0./s1
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0.00490n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against kallikrein


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034579
PNG
(CHEMBL290577 | Peptide boronate)
Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-7-36(2,3)34(39-47-31-23-27-22-30(37(27,4)5)38(31,6)48-39)41-32(43)29-19-14-20-42(29)33(44)28(21-25-15-10-8-11-16-25)40-35(45)46-24-26-17-12-9-13-18-26/h8-13,15-18,27-31,34H,7,14,19-24H2,1-6H3,(H,40,45)(H,41,43)/t27?,28-,29-,30?,31+,34?,38-/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034574
PNG
(CHEMBL288150 | Peptide boronate)
Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C37H50BN3O7/c1-36(2)27-22-30(36)37(3)31(23-27)47-38(48-37)32(18-12-20-45-4)40-33(42)29-17-11-19-41(29)34(43)28(21-25-13-7-5-8-14-25)39-35(44)46-24-26-15-9-6-10-16-26/h5-10,13-16,27-32H,11-12,17-24H2,1-4H3,(H,39,44)(H,40,42)/t27?,28-,29-,30?,31+,32?,37-/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034585
PNG
(CHEMBL285285 | Peptide boronate)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H48BN3O6/c1-39(2)30-24-33(39)40(3)34(25-30)49-41(50-40)35(23-28-16-9-5-10-17-28)43-36(45)32-20-13-21-44(32)37(46)31(22-27-14-7-4-8-15-27)42-38(47)48-26-29-18-11-6-12-19-29/h4-12,14-19,30-35H,13,20-26H2,1-3H3,(H,42,47)(H,43,45)/t30?,31-,32-,33?,34+,35?,40-/m0/s1
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0.0110n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against gamma thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))
BDBM50034585
PNG
(CHEMBL285285 | Peptide boronate)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H48BN3O6/c1-39(2)30-24-33(39)40(3)34(25-30)49-41(50-40)35(23-28-16-9-5-10-17-28)43-36(45)32-20-13-21-44(32)37(46)31(22-27-14-7-4-8-15-27)42-38(47)48-26-29-18-11-6-12-19-29/h4-12,14-19,30-35H,13,20-26H2,1-3H3,(H,42,47)(H,43,45)/t30?,31-,32-,33?,34+,35?,40-/m0/s1
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0.0110n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Chymotrypsin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591250
PNG
(2'-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-f...)
Show SMILES CN1CC2(CC2)c2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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0.0130n/an/an/an/an/an/an/an/a


TBA

Assay Description
To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591137
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7- f...)
Show SMILES CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591155
PNG
(US11566003, Compound 111)
Show SMILES C[C@@H](NC(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnc2OCCNc2c1C)c1cnn(C)c1 |r|
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591146
PNG
(US11566003, Compound 35)
Show SMILES C[C@H]1[C@@H]([C@H]1c1cnn(C)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnc2OCCNc2c1C |r|
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591144
PNG
((1R,2S,3R)-N-(8-amino-7-fluoro-6-(8-methyl-2,3-dih...)
Show SMILES C[C@@H]1[C@@H]([C@H]1c1cnn(C)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnc2OCCNc2c1C |r|
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591137
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7- f...)
Show SMILES CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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0.0130n/an/an/an/an/an/an/an/a


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For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. The solut...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591220
PNG
(2-((8-amino-6-(5-amino-4-ethylpyridin- 3-yl)-7-flu...)
Show SMILES CCc1c(N)cncc1-c1cc2cc(Nc3cc4CCN(C(C)C)C(=O)Cn4n3)ncc2c(N)c1F
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591217
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES Cc1c(N)cncc1-c1cc2cc(Nc3cc4CCN(C5CC5)C(=O)Cn4n3)ncc2c(N)c1F
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591211
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES Cc1c(N)cncc1-c1cc2cc(Nc3cc4CCN(CC5COC5)C(=O)Cn4n3)ncc2c(N)c1F
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591252
PNG
(2-((8-amino-7-fluoro-6-(4-methyl-6- (oxazol-2-yl)p...)
Show SMILES CC1CN(C)C(=O)Cn2nc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cnc(cc3C)-c3ncco3)cc12
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591249
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591244
PNG
((S)-2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-...)
Show SMILES CN1C[C@H](F)c2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O |r|
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Assay Description
To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591242
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES CN1CC(F)c2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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Assay Description
To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591240
PNG
(2-((8-amino-6-(5-amino-4- chloropyridin-3-yl)-7-fl...)
Show SMILES CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3Cl)nn2CC1=O
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591225
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES COCCN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591222
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES Cc1c(N)cncc1-c1cc2cc(Nc3cc4CCN(CC5CC5)C(=O)Cn4n3)ncc2c(N)c1F
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591143
PNG
(1-(8-amino-7-fluoro-6-(8-methyl- 2,3-dihydro-1H-py...)
Show SMILES Cc1c2NCCOc2ncc1-c1cc2cc(NC(=O)NCC3CC3)ncc2c(N)c1F
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591147
PNG
(US11566003, Compound 36)
Show SMILES C[C@@H]1[C@H]([C@@H]1c1cnn(C)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnc2OCCNc2c1C |r|
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591136
PNG
(2'-((8-amino-7-fluoro-6-(4- methylpyridin-3-yl)iso...)
Show SMILES CN1CC2(CC2)c2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cnccc3C)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591136
PNG
(2'-((8-amino-7-fluoro-6-(4- methylpyridin-3-yl)iso...)
Show SMILES CN1CC2(CC2)c2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cnccc3C)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591246
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES Cc1c(N)cncc1-c1cc2cc(Nc3cc4CCN(CC(F)F)C(=O)Cn4n3)ncc2c(N)c1F
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591139
PNG
(US11566003, Compound 9)
Show SMILES CC[C@@H]1[C@H]([C@@H]1c1cnn(C)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnc2OCCNc2c1C |r|
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591141
PNG
(US11566003, Compound 11)
Show SMILES CC[C@@H]1[C@@H]([C@H]1c1cnn(C)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnc2OCCNc2c1C |r|
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591177
PNG
(2-((8-amino-6-(5-amino-4- chloropyridin-3-yl)-7-fl...)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3Cl)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591233
PNG
(2-((8-amino-6-(5-amino-4,6- dimethylpyridin-3-yl)-...)
Show SMILES CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cnc(C)c(N)c3C)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591232
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES CCN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591243
PNG
((R)-2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-...)
Show SMILES CN1C[C@@H](F)c2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O |r|
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591167
PNG
(2-((8-amino-7-fluoro-6-(8-methyl-2,3- dihydro-1H-p...)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cnc4OCCNc4c3C)nn2CC1=O
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BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50034585
PNG
(CHEMBL285285 | Peptide boronate)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H48BN3O6/c1-39(2)30-24-33(39)40(3)34(25-30)49-41(50-40)35(23-28-16-9-5-10-17-28)43-36(45)32-20-13-21-44(32)37(46)31(22-27-14-7-4-8-15-27)42-38(47)48-26-29-18-11-6-12-19-29/h4-12,14-19,30-35H,13,20-26H2,1-3H3,(H,42,47)(H,43,45)/t30?,31-,32-,33?,34+,35?,40-/m0/s1
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0.0180n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591239
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES Cc1c(N)cncc1-c1cc2cc(Nc3cc4CCN(CC(F)(F)F)C(=O)Cn4n3)ncc2c(N)c1F
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against gamma thrombin


J Med Chem 38: 1511-22 (1995)


BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM504044
PNG
(US11034692, Compound 313)
Show SMILES Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@]33CCNC(=O)C3)ncc2c(N)n1 |r|
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Lanth: For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. Th...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM504049
PNG
((1R,2S)—N-(8-amino-5-cyclopropyl-6-(4-methylp...)
Show SMILES Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CC#N)cc2c1C1CC1 |r|
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Lanth: For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. Th...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591148
PNG
(US11566003, Compound 53 | tetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(N)cncc1-c1cc2cc(NC(=O)OC3CCOCC3)ncc2c(N)c1F
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM504051
PNG
((1S,2S)—N-(8-amino-6-(4-methyl-2-phenylpyridi...)
Show SMILES Cc1ccnc(-c2ccccc2)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM503914
PNG
((1S,2S)-N-(8-amino-5-fluoro-6-(4- methylpyridin-3-...)
Show SMILES Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cn[nH]c3)cc2c1F |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591273
PNG
(US11566003, Compound 340)
Show SMILES C[C@@H]1[C@@H]([C@H]1c1cnn(CC(F)F)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnccc1C |r|
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM504062
PNG
((1R,2R)-N-(8-amino-6-(4-methylpyridin- 3-yl)-2,7-n...)
Show SMILES COCCn1cc(cn1)[C@@H]1C[C@H]1C(=O)Nc1cc2cc(nc(N)c2cn1)-c1cnccc1C |r|
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Lanth: For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. Th...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM503940
PNG
(1-(3-(4-(8-amino-6-(4-methylpyridin-3- yl)-2,7-nap...)
Show SMILES CC(=O)N1CC[C@@H](C1)n1cc(Nc2cc3cc(nc(N)c3cn2)-c2cnccc2C)cn1 |r|
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Lanth: For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. Th...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591272
PNG
(US11566003, Compound 339)
Show SMILES C[C@H]1[C@@H]([C@H]1c1cnn(CC(F)F)c1)C(=O)Nc1cc2cc(c(F)c(N)c2cn1)-c1cnccc1C |r|
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To a 384 well Proxiplate with 80 nL compound or DMSO spotted on was added 4 μl/well kinase mix. The mixture was preincubated for 30 minutes and ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2GF0ZFV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM503988
PNG
(2-[[8-amino-6-(4-methylpyridin-3-yl)-2,7- naphthyr...)
Show SMILES CN1CCc2cc(Nc3cc4cc(nc(N)c4cn3)-c3cnccc3C)nn2CC1=O
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.0200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Lanth: For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. Th...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2CV4MW8
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Ligand-Target Pair
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