Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50032539 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330776
(5-{3-[2-(Guanidino)ethylcarbamoyl]benzylaminocarbo...)Show SMILES NC(N)=NCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4cc(O)ccc4[nH]c23)c1 |(42.85,-6.31,;42.23,-7.72,;43.14,-8.96,;40.7,-7.89,;39.79,-6.65,;38.26,-6.82,;37.35,-5.58,;35.82,-5.74,;35.2,-7.15,;34.91,-4.5,;35.53,-3.09,;34.61,-1.85,;33.08,-2.03,;32.48,-3.43,;30.95,-3.6,;30.04,-2.36,;28.51,-2.53,;27.89,-3.94,;27.59,-1.29,;28.21,.13,;27.3,1.37,;27.61,2.88,;29.01,3.51,;26.27,3.64,;25.12,2.6,;23.62,2.91,;25.76,1.2,;25.15,-.21,;23.68,-.7,;22.34,.06,;21.01,-.71,;19.68,.06,;21.01,-2.25,;22.35,-3.02,;23.68,-2.25,;25.16,-2.72,;26.06,-1.46,;33.38,-4.67,)| Show InChI InChI=1S/C26H23N7O5/c27-26(28)30-7-6-29-22(35)13-3-1-2-12(8-13)11-31-23(36)17-10-16-20(25(38)33-24(16)37)19-15-9-14(34)4-5-18(15)32-21(17)19/h1-5,8-10,32,34H,6-7,11H2,(H,29,35)(H,31,36)(H4,27,28,30)(H,33,37,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50280450
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330775
(5-{3-[3-(Guanidino)propylcarbamoyl]benzylaminocarb...)Show SMILES NC(N)=NCCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4cc(O)ccc4[nH]c23)c1 |(47.46,-28,;45.93,-28,;45.16,-29.33,;45.16,-26.67,;43.63,-26.67,;42.86,-25.35,;41.33,-25.35,;40.56,-24.03,;39.02,-24.03,;38.25,-25.37,;38.26,-22.71,;39.02,-21.38,;38.23,-20.05,;36.7,-20.07,;35.95,-21.42,;34.41,-21.42,;33.65,-20.1,;32.12,-20.1,;31.35,-21.43,;31.35,-18.77,;32.11,-17.43,;31.32,-16.11,;31.79,-14.64,;33.24,-14.16,;30.54,-13.74,;29.3,-14.65,;27.84,-14.19,;29.78,-16.12,;29.03,-17.45,;27.52,-17.78,;26.27,-16.88,;24.87,-17.51,;23.63,-16.61,;24.71,-19.04,;25.95,-19.94,;27.36,-19.32,;28.78,-19.94,;29.8,-18.78,;36.72,-22.73,)| Show InChI InChI=1S/C27H25N7O5/c28-27(29)31-8-2-7-30-23(36)14-4-1-3-13(9-14)12-32-24(37)18-11-17-21(26(39)34-25(17)38)20-16-10-15(35)5-6-19(16)33-22(18)20/h1,3-6,9-11,33,35H,2,7-8,12H2,(H,30,36)(H,32,37)(H4,28,29,31)(H,34,38,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330779
(5-[3-(2-Aminoethylcarbamoyl)benzylaminocarboyl]-9-...)Show SMILES NCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4cc(O)ccc4[nH]c23)c1 Show InChI InChI=1S/C25H21N5O5/c26-6-7-27-22(32)13-3-1-2-12(8-13)11-28-23(33)17-10-16-20(25(35)30-24(16)34)19-15-9-14(31)4-5-18(15)29-21(17)19/h1-5,8-10,29,31H,6-7,11,26H2,(H,27,32)(H,28,33)(H,30,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330781
(5-[3-(3-Aminopropylcarbamoyl)benzylaminocarboyl]-9...)Show SMILES NCCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4cc(O)ccc4[nH]c23)c1 Show InChI InChI=1S/C26H23N5O5/c27-7-2-8-28-23(33)14-4-1-3-13(9-14)12-29-24(34)18-11-17-21(26(36)31-25(17)35)20-16-10-15(32)5-6-19(16)30-22(18)20/h1,3-6,9-11,30,32H,2,7-8,12,27H2,(H,28,33)(H,29,34)(H,31,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330777
(5-{3-[2-(Guanidino)ethylcarbamoyl]benzylaminocarbo...)Show SMILES NC(N)=NCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4ccccc4[nH]c23)c1 |(13.06,-5.78,;12.45,-7.19,;13.36,-8.43,;10.92,-7.36,;10.01,-6.12,;8.48,-6.29,;7.57,-5.05,;6.04,-5.22,;5.42,-6.62,;5.13,-3.98,;5.75,-2.57,;4.83,-1.32,;3.3,-1.5,;2.7,-2.91,;1.17,-3.07,;.26,-1.83,;-1.27,-2,;-1.89,-3.41,;-2.19,-.76,;-1.57,.65,;-2.49,1.9,;-2.17,3.41,;-.77,4.04,;-3.52,4.17,;-4.66,3.13,;-6.16,3.44,;-4.02,1.72,;-4.63,.32,;-6.11,-.17,;-7.44,.59,;-8.77,-.18,;-8.77,-1.72,;-7.44,-2.49,;-6.1,-1.72,;-4.62,-2.19,;-3.72,-.93,;3.6,-4.14,)| Show InChI InChI=1S/C26H23N7O4/c27-26(28)30-9-8-29-22(34)14-5-3-4-13(10-14)12-31-23(35)17-11-16-20(25(37)33-24(16)36)19-15-6-1-2-7-18(15)32-21(17)19/h1-7,10-11,32H,8-9,12H2,(H,29,34)(H,31,35)(H4,27,28,30)(H,33,36,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 123 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330774
(5-{3-[3-(Guanidino)propylcarbamoyl]benzylaminocarb...)Show SMILES NC(N)=NCCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4ccccc4[nH]c23)c1 |(18.17,-28.3,;16.64,-28.3,;15.87,-29.63,;15.87,-26.97,;14.34,-26.97,;13.58,-25.65,;12.04,-25.65,;11.27,-24.33,;9.73,-24.33,;8.96,-25.66,;8.97,-23.01,;9.73,-21.68,;8.94,-20.35,;7.41,-20.36,;6.66,-21.71,;5.12,-21.71,;4.36,-20.4,;2.83,-20.4,;2.06,-21.72,;2.06,-19.07,;2.82,-17.73,;2.03,-16.4,;2.5,-14.93,;3.96,-14.45,;1.25,-14.04,;.01,-14.95,;-1.45,-14.49,;.49,-16.41,;-.26,-17.75,;-1.77,-18.08,;-3.02,-17.18,;-4.42,-17.81,;-4.58,-19.34,;-3.34,-20.24,;-1.93,-19.62,;-.51,-20.24,;.51,-19.08,;7.43,-23.02,)| Show InChI InChI=1S/C27H25N7O4/c28-27(29)31-10-4-9-30-23(35)15-6-3-5-14(11-15)13-32-24(36)18-12-17-21(26(38)34-25(17)37)20-16-7-1-2-8-19(16)33-22(18)20/h1-3,5-8,11-12,33H,4,9-10,13H2,(H,30,35)(H,32,36)(H4,28,29,31)(H,34,37,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 235 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330780
(5-{3-[3-(Amino)propylcarbamoyl]benzylaminocarboyl}...)Show SMILES NCCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4ccccc4[nH]c23)c1 Show InChI InChI=1S/C26H23N5O4/c27-9-4-10-28-23(32)15-6-3-5-14(11-15)13-29-24(33)18-12-17-21(26(35)31-25(17)34)20-16-7-1-2-8-19(16)30-22(18)20/h1-3,5-8,11-12,30H,4,9-10,13,27H2,(H,28,32)(H,29,33)(H,31,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 251 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330778
(5-{3-[(2-Amino)ethylcarbamoyl]benzylaminocarboyl}-...)Show SMILES NCCNC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4ccccc4[nH]c23)c1 Show InChI InChI=1S/C25H21N5O4/c26-8-9-27-22(31)14-5-3-4-13(10-14)12-28-23(32)17-11-16-20(25(34)30-24(16)33)19-15-6-1-2-7-18(15)29-21(17)19/h1-7,10-11,29H,8-9,12,26H2,(H,27,31)(H,28,32)(H,30,33,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 336 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330782
(5-(3-Carbamoylbenzylaminocarbonyl)-1,3-dihydropyrr...)Show SMILES NC(=O)c1cccc(CNC(=O)c2cc3C(=O)NC(=O)c3c3c4ccccc4[nH]c23)c1 Show InChI InChI=1S/C23H16N4O4/c24-20(28)12-5-3-4-11(8-12)10-25-21(29)15-9-14-18(23(31)27-22(14)30)17-13-6-1-2-7-16(13)26-19(15)17/h1-9,26H,10H2,(H2,24,28)(H,25,29)(H,27,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 448 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50330783
(CHEMBL1277862 | N-benzyl-1,3-dioxo-1,2,3,6-tetrahy...)Show SMILES O=C(NCc1ccccc1)c1cc2C(=O)NC(=O)c2c2c1[nH]c1ccccc21 Show InChI InChI=1S/C22H15N3O3/c26-20(23-11-12-6-2-1-3-7-12)15-10-14-18(22(28)25-21(14)27)17-13-8-4-5-9-16(13)24-19(15)17/h1-10,24H,11H2,(H,23,26)(H,25,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hokkaido University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Chk1 |
Bioorg Med Chem 18: 7878-89 (2010)
Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7 |
More data for this
Ligand-Target Pair | |
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