Found 503 hits with Last Name = 'beck' and Initial = 's' 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 |
|---|
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398789
(CHEMBL2180073)Show SMILES C[C@@H](N1CC(C1)Oc1ccccc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C21H25N5O3/c1-14(25-12-17(13-25)29-16-5-3-2-4-6-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-9-28-10-8-15/h2-6,11,14-15,17H,7-10,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet 
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 293 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398807
(CHEMBL2180074)Show SMILES CC(N1CC(C1)Oc1ccc(F)cc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 Show InChI InChI=1S/C21H24FN5O3/c1-13(26-11-17(12-26)30-16-4-2-14(22)3-5-16)19-24-20-18(21(28)25-19)10-23-27(20)15-6-8-29-9-7-15/h2-5,10,13,15,17H,6-9,11-12H2,1H3,(H,24,25,28) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398804
(CHEMBL2177497)Show SMILES CC(N1CC(C1)Oc1ccc(cc1)C#N)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 Show InChI InChI=1S/C22H24N6O3/c1-14(27-12-18(13-27)31-17-4-2-15(10-23)3-5-17)20-25-21-19(22(29)26-20)11-24-28(21)16-6-8-30-9-7-16/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,25,26,29) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398800
(CHEMBL2180069)Show SMILES C[C@@H](N1CC(C1)Oc1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C19H23N7O3/c1-12(25-10-14(11-25)29-19-20-5-2-6-21-19)16-23-17-15(18(27)24-16)9-22-26(17)13-3-7-28-8-4-13/h2,5-6,9,12-14H,3-4,7-8,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379643
(CHEMBL2011353)Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1 Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(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 | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379642
(CHEMBL2011352)Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1 Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27) | 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 | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379652
(CHEMBL2013170)Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1 Show InChI InChI=1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28) | 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 | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379641
(CHEMBL2010809)Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1 Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379651
(CHEMBL2013169)Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1 Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27) | 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 | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM12133
(3-(Indol-2-yl)indazole 23 | [5-(3-{5-[(4-fluoropip...)Show SMILES NCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1 Show InChI InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.110 | n/a | n/a | n/a | n/a | 7.5 | 22 |
Merck Research Laboratories
| Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3... |
Bioorg Med Chem Lett 16: 6049-53 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Presenilin-1
(Homo sapiens (Human)) | BDBM50485444
(CHEMBL2059813)Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(C1)(C2)c1ncon1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H20ClF3N4O4S/c20-12-1-3-13(4-2-12)32(29,30)27(14(15(24)28)5-6-19(21,22)23)10-17-7-18(8-17,9-17)16-25-11-31-26-16/h1-4,11,14H,5-10H2,(H2,24,28)/t14-,17?,18?/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.178 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant |
J Med Chem 55: 3414-24 (2012)
Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50458169
(Avagacestat | BMS 708163 | BMS-708163 | BMS-708163...)Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)-c1ncon1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.225 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant |
J Med Chem 55: 3414-24 (2012)
Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM12134
(2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...)Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1 Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | 7.5 | 22 |
Merck Research Laboratories
| Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3... |
Bioorg Med Chem Lett 16: 6049-53 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223460
(6-(3-aminopropyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazo...)Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(O)cc1 Show InChI InChI=1S/C25H22N4O2/c26-9-1-2-17-11-22-23(15-3-6-19(30)7-4-15)14-27-25(31)24(22)21-10-16(5-8-20(17)21)18-12-28-29-13-18/h3-8,10-14,30H,1-2,9,26H2,(H,27,31)(H,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM12132
(3-(Indol-2-yl)indazole 22 | [5-(3-{5-[(4-fluoropip...)Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1 Show InChI InChI=1S/C24H24FN7O/c25-17-5-7-32(8-6-17)12-14-1-4-19-16(9-14)11-21(26-19)24-18-3-2-15(10-20(18)27-29-24)23-22(13-33)28-31-30-23/h1-4,9-11,17,26,33H,5-8,12-13H2,(H,27,29)(H,28,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | 7.5 | 22 |
Merck Research Laboratories
| Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3... |
Bioorg Med Chem Lett 16: 6049-53 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM12131
((5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-...)Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1 Show InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | 7.5 | 22 |
Merck Research Laboratories
| Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3... |
Bioorg Med Chem Lett 16: 6049-53 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379622
(CHEMBL2013161)Show InChI InChI=1S/C16H15ClN6OS/c17-12-2-1-4-20-14(12)23-16-22-9-13(25-16)10-6-11(8-19-7-10)15(24)21-5-3-18/h1-2,4,6-9H,3,5,18H2,(H,21,24)(H,20,22,23) | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195211
(2-oxo-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-1...)Show SMILES NC(=O)c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1 Show InChI InChI=1S/C24H24N4O2/c25-23(29)16-5-7-21-18(11-16)12-19(24(30)27-21)22-13-17-10-15(4-6-20(17)26-22)14-28-8-2-1-3-9-28/h4-7,10-13,26H,1-3,8-9,14H2,(H2,25,29)(H,27,30) | 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 | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483746
(CHEMBL1770758)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(CC)CC |r| Show InChI InChI=1S/C21H28F2N4O2/c1-4-7-18(25-20(28)10-14-8-15(22)11-16(23)9-14)21(29)26-19-12-27(13-24-19)17(5-2)6-3/h8-9,11-13,17-18H,4-7,10H2,1-3H3,(H,25,28)(H,26,29)/t18-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.390 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379645
(CHEMBL2013162)Show InChI InChI=1S/C17H18N6OS/c1-11-3-2-5-20-15(11)23-17-22-10-14(25-17)12-7-13(9-19-8-12)16(24)21-6-4-18/h2-3,5,7-10H,4,6,18H2,1H3,(H,21,24)(H,20,22,23) | 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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483760
(CHEMBL1770893)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CN1CCOCC1 |r| Show InChI InChI=1S/C24H33F2N5O3/c1-4-5-20(28-22(32)12-17-10-18(25)13-19(26)11-17)23(33)29-21-14-31(16-27-21)24(2,3)15-30-6-8-34-9-7-30/h10-11,13-14,16,20H,4-9,12,15H2,1-3H3,(H,28,32)(H,29,33)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole ce... |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483742
(CHEMBL1770898)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C |r| Show InChI InChI=1S/C25H37F2N5O2/c1-7-8-20(30-22(33)11-17-9-18(26)12-19(27)10-17)23(34)31-21-13-32(16-29-21)25(5,6)15-28-14-24(2,3)4/h9-10,12-13,16,20,28H,7-8,11,14-15H2,1-6H3,(H,30,33)(H,31,34)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole ce... |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483743
(CHEMBL1770899)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CNCC1CCOCC1 |r| Show InChI InChI=1S/C26H37F2N5O3/c1-4-5-22(31-24(34)12-19-10-20(27)13-21(28)11-19)25(35)32-23-15-33(17-30-23)26(2,3)16-29-14-18-6-8-36-9-7-18/h10-11,13,15,17-18,22,29H,4-9,12,14,16H2,1-3H3,(H,31,34)(H,32,35)/t22-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole ce... |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483743
(CHEMBL1770899)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CNCC1CCOCC1 |r| Show InChI InChI=1S/C26H37F2N5O3/c1-4-5-22(31-24(34)12-19-10-20(27)13-21(28)11-19)25(35)32-23-15-33(17-30-23)26(2,3)16-29-14-18-6-8-36-9-7-18/h10-11,13,15,17-18,22,29H,4-9,12,14,16H2,1-3H3,(H,31,34)(H,32,35)/t22-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223478
(6-(2-aminoethyl)-9-(1H-pyrrol-2-yl)benzo[h]isoquin...)Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc[nH]1 Show InChI InChI=1S/C19H17N3O/c20-7-5-12-10-14-6-9-22-19(23)18(14)16-11-13(3-4-15(12)16)17-2-1-8-21-17/h1-4,6,8-11,21H,5,7,20H2,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223480
(6-(2-aminoethyl)-9-(4-(morpholinomethyl)phenyl)ben...)Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C26H27N3O2/c27-9-7-21-15-22-8-10-28-26(30)25(22)24-16-20(5-6-23(21)24)19-3-1-18(2-4-19)17-29-11-13-31-14-12-29/h1-6,8,10,15-16H,7,9,11-14,17,27H2,(H,28,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483760
(CHEMBL1770893)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CN1CCOCC1 |r| Show InChI InChI=1S/C24H33F2N5O3/c1-4-5-20(28-22(32)12-17-10-18(25)13-19(26)11-17)23(33)29-21-14-31(16-27-21)24(2,3)15-30-6-8-34-9-7-30/h10-11,13-14,16,20H,4-9,12,15H2,1-3H3,(H,28,32)(H,29,33)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195197
(6-(isothiazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H...)Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cnsc1 Show InChI InChI=1S/C26H24N4OS/c31-26-22(12-20-11-18(5-7-24(20)29-26)21-14-27-32-16-21)25-13-19-10-17(4-6-23(19)28-25)15-30-8-2-1-3-9-30/h4-7,10-14,16,28H,1-3,8-9,15H2,(H,29,31) | 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 | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195213
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-p...)Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cn[nH]c1 Show InChI InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 0.650 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195198
(3-(5-((4-(aminomethyl)piperidin-1-yl)methyl)-1H-in...)Show SMILES NCC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)C(N)=O)CC1 Show InChI InChI=1S/C25H27N5O2/c26-13-15-5-7-30(8-6-15)14-16-1-3-21-18(9-16)12-23(28-21)20-11-19-10-17(24(27)31)2-4-22(19)29-25(20)32/h1-4,9-12,15,28H,5-8,13-14,26H2,(H2,27,31)(H,29,32) | 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 | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195200
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-1...)Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-n1ccnn1 Show InChI InChI=1S/C25H24N6O/c32-25-21(14-19-13-20(5-7-23(19)28-25)31-11-8-26-29-31)24-15-18-12-17(4-6-22(18)27-24)16-30-9-2-1-3-10-30/h4-8,11-15,27H,1-3,9-10,16H2,(H,28,32) | 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 | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223454
(6-(3-aminopropyl)-4-(2-chlorophenyl)-9-(1H-pyrazol...)Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1Cl Show InChI InChI=1S/C25H21ClN4O/c26-23-6-2-1-5-19(23)22-14-28-25(31)24-20-10-15(17-12-29-30-13-17)7-8-18(20)16(4-3-9-27)11-21(22)24/h1-2,5-8,10-14H,3-4,9,27H2,(H,28,31)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483756
(CHEMBL1770885)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CN1CCCC1 |r| Show InChI InChI=1S/C24H33F2N5O2/c1-4-7-20(28-22(32)12-17-10-18(25)13-19(26)11-17)23(33)29-21-14-31(16-27-21)24(2,3)15-30-8-5-6-9-30/h10-11,13-14,16,20H,4-9,12,15H2,1-3H3,(H,28,32)(H,29,33)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole ce... |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195218
(3-(5-(morpholinomethyl)-1H-indol-2-yl)-6-(1H-pyraz...)Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1)-c1cn[nH]c1 Show InChI InChI=1S/C25H23N5O2/c31-25-21(11-19-10-17(2-4-23(19)29-25)20-13-26-27-14-20)24-12-18-9-16(1-3-22(18)28-24)15-30-5-7-32-8-6-30/h1-4,9-14,28H,5-8,15H2,(H,26,27)(H,29,31) | 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 | 0.830 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483756
(CHEMBL1770885)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CN1CCCC1 |r| Show InChI InChI=1S/C24H33F2N5O2/c1-4-7-20(28-22(32)12-17-10-18(25)13-19(26)11-17)23(33)29-21-14-31(16-27-21)24(2,3)15-30-8-5-6-9-30/h10-11,13-14,16,20H,4-9,12,15H2,1-3H3,(H,28,32)(H,29,33)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50485438
(CHEMBL2059021)Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(C1)(C2)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H19ClF3N3O3S/c19-12-1-3-13(4-2-12)29(27,28)25(11-17-7-16(8-17,9-17)10-23)14(15(24)26)5-6-18(20,21)22/h1-4,14H,5-9,11H2,(H2,24,26)/t14-,16?,17?/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.990 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant |
J Med Chem 55: 3414-24 (2012)
Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195216
(3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-y...)Show SMILES FC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)-c2cn[nH]c2)CC1 Show InChI InChI=1S/C26H24FN5O/c27-21-5-7-32(8-6-21)15-16-1-3-23-18(9-16)12-25(30-23)22-11-19-10-17(20-13-28-29-14-20)2-4-24(19)31-26(22)33/h1-4,9-14,21,30H,5-8,15H2,(H,28,29)(H,31,33) | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223484
(6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazo...)Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1cccc(O)c1 Show InChI InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Presenilin-1
(Homo sapiens (Human)) | BDBM50485443
(CHEMBL2059814)Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H17ClF3N3O3S/c20-15-5-7-16(8-6-15)30(28,29)26(12-14-3-1-13(11-24)2-4-14)17(18(25)27)9-10-19(21,22)23/h1-8,17H,9-10,12H2,(H2,25,27)/t17-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant |
J Med Chem 55: 3414-24 (2012)
Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50220886
(5-(3-aminopropyl)-7,8-dicyclohexyl-3-methyl-2H-pyr...)Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1cc(C3CCCCC3)c(cc21)C1CCCCC1 Show InChI InChI=1S/C26H36N4O/c1-17-24-25(29-28-17)22-15-20(18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)16-23(22)30(26(24)31)14-8-13-27/h15-16,18-19H,2-14,27H2,1H3,(H,28,29) | 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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Chk1 by fluorescence assay |
Bioorg Med Chem Lett 17: 5989-94 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50195209
(6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylm...)Show SMILES Cn1cc(cn1)-c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1 Show InChI InChI=1S/C27H27N5O/c1-31-17-22(15-28-31)19-6-8-25-21(12-19)13-23(27(33)30-25)26-14-20-11-18(5-7-24(20)29-26)16-32-9-3-2-4-10-32/h5-8,11-15,17,29H,2-4,9-10,16H2,1H3,(H,30,33) | 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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human CHEK1 |
Bioorg Med Chem Lett 16: 5907-12 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483742
(CHEMBL1770898)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C |r| Show InChI InChI=1S/C25H37F2N5O2/c1-7-8-20(30-22(33)11-17-9-18(26)12-19(27)10-17)23(34)31-21-13-32(16-29-21)25(5,6)15-28-14-24(2,3)4/h9-10,12-13,16,20,28H,7-8,11,14-15H2,1-6H3,(H,30,33)(H,31,34)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM92404
(CHEMBL250843 | PDK1 inhibitor, 5)Show InChI InChI=1S/C14H15ClN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18) | 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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Chk1 by fluorescence assay |
Bioorg Med Chem Lett 17: 5989-94 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223473
(6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol...)Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50223475
(6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyr...)Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay |
Bioorg Med Chem Lett 17: 6280-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50458159
(Nirogacestat | PF 03084014 | PF 3084014 | PF-03084...)Show SMILES CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C |r| Show InChI InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole ce... |
Bioorg Med Chem Lett 21: 2637-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.118
BindingDB Entry DOI: 10.7270/Q2FF3W75 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483759
(CHEMBL1770760)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CC(=O)OC |r| Show InChI InChI=1S/C22H28F2N4O4/c1-5-6-17(26-19(29)9-14-7-15(23)10-16(24)8-14)21(31)27-18-12-28(13-25-18)22(2,3)11-20(30)32-4/h7-8,10,12-13,17H,5-6,9,11H2,1-4H3,(H,26,29)(H,27,31)/t17-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483759
(CHEMBL1770760)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CC(=O)OC |r| Show InChI InChI=1S/C22H28F2N4O4/c1-5-6-17(26-19(29)9-14-7-15(23)10-16(24)8-14)21(31)27-18-12-28(13-25-18)22(2,3)11-20(30)32-4/h7-8,10,12-13,17H,5-6,9,11H2,1-4H3,(H,26,29)(H,27,31)/t17-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole ce... |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50379624
(CHEMBL2013167)Show SMILES FC(F)(F)CNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1 Show InChI InChI=1S/C20H19F3N6O2S/c21-20(22,23)12-27-18(30)14-7-13(9-24-10-14)16-11-26-19(32-16)28-17-8-15(1-2-25-17)29-3-5-31-6-4-29/h1-2,7-11H,3-6,12H2,(H,27,30)(H,25,26,28) | 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 | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CHK1 by time resolved fluorescence assay |
Bioorg Med Chem Lett 22: 2613-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Presenilin-1
(Homo sapiens (Human)) | BDBM50483753
(CHEMBL1770897)Show SMILES CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(cn1)C(C)(C)CNCc1ccccc1 |r| Show InChI InChI=1S/C27H33F2N5O2/c1-4-8-23(32-25(35)13-20-11-21(28)14-22(29)12-20)26(36)33-24-16-34(18-31-24)27(2,3)17-30-15-19-9-6-5-7-10-19/h5-7,9-12,14,16,18,23,30H,4,8,13,15,17H2,1-3H3,(H,32,35)(H,33,36)/t23-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay |
Bioorg Med Chem Lett 21: 2631-6 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.117
BindingDB Entry DOI: 10.7270/Q2K64MX1 |
More data for this
Ligand-Target Pair | |
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