Found 270 hits with Last Name = 'jordan' and Initial = 'j' 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 |
|---|
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50305342
(4-(3'-Fluorophenethyl)-4-azahexacyclo[5.4.1.02,6.0...)Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1cccc(F)c1 |TLB:1:11:4.3:9,6:7:4.3:9,THB:2:3:9:7.11,5:4:9:7.11| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-18-14-10-7-11-13-12(10)15(18)17(13)19(21,22)16(11)14/h1-3,6,10-18,22H,4-5,7H2 | PDB
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to sigma 1 receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50305341
(8-(3'-Fluorophenethyl)amino-4-oxapentacyclo[5.4.1....)Show SMILES Fc1cccc(CCNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:18:19:15.12:10,13:12:19.20:10,14:15:19.20:10,16:20:15.12:10| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-19-16-11-7-10-12-13(11)17(19)15(12)18(22-19)14(10)16/h1-3,6,10-18,21H,4-5,7H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to Alpha2C adrenoceptor receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50305341
(8-(3'-Fluorophenethyl)amino-4-oxapentacyclo[5.4.1....)Show SMILES Fc1cccc(CCNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:18:19:15.12:10,13:12:19.20:10,14:15:19.20:10,16:20:15.12:10| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-19-16-11-7-10-12-13(11)17(19)15(12)18(22-19)14(10)16/h1-3,6,10-18,21H,4-5,7H2 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to Alpha2C adrenoceptor receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50305341
(8-(3'-Fluorophenethyl)amino-4-oxapentacyclo[5.4.1....)Show SMILES Fc1cccc(CCNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:18:19:15.12:10,13:12:19.20:10,14:15:19.20:10,16:20:15.12:10| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-19-16-11-7-10-12-13(11)17(19)15(12)18(22-19)14(10)16/h1-3,6,10-18,21H,4-5,7H2 | NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 137 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to DAT |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50305341
(8-(3'-Fluorophenethyl)amino-4-oxapentacyclo[5.4.1....)Show SMILES Fc1cccc(CCNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:18:19:15.12:10,13:12:19.20:10,14:15:19.20:10,16:20:15.12:10| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-19-16-11-7-10-12-13(11)17(19)15(12)18(22-19)14(10)16/h1-3,6,10-18,21H,4-5,7H2 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 149 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to sigma 1 receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50305343
(4-(3'-Fluorophenyl)methyl-4-azahexacyclo[5.4.1.02,...)Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2Cc1cccc(F)c1 |TLB:1:11:4.3:9,6:7:4.3:9,THB:2:3:9:7.11,5:4:9:7.11| Show InChI InChI=1S/C18H18FNO/c19-8-3-1-2-7(4-8)6-20-17-13-9-5-10-12-11(9)14(17)16(12)18(20,21)15(10)13/h1-4,9-17,21H,5-6H2 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 153 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to sigma 1 receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50305344
(8-(3'-Fluorobenzyl)amino-4-oxapentacyclo[5.4.1.02,...)Show SMILES Fc1cccc(CNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:17:18:14.11:9,12:11:18.19:9,13:14:18.19:9,15:19:14.11:9| Show InChI InChI=1S/C18H18FNO/c19-8-3-1-2-7(4-8)6-20-18-15-10-5-9-11-12(10)16(18)14(11)17(21-18)13(9)15/h1-4,9-17,20H,5-6H2 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to sigma 1 receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50305341
(8-(3'-Fluorophenethyl)amino-4-oxapentacyclo[5.4.1....)Show SMILES Fc1cccc(CCNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:18:19:15.12:10,13:12:19.20:10,14:15:19.20:10,16:20:15.12:10| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-19-16-11-7-10-12-13(11)17(19)15(12)18(22-19)14(10)16/h1-3,6,10-18,21H,4-5,7H2 | Reactome pathway
KEGG
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PC cid
PC sid
UniChem
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| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50305343
(4-(3'-Fluorophenyl)methyl-4-azahexacyclo[5.4.1.02,...)Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2Cc1cccc(F)c1 |TLB:1:11:4.3:9,6:7:4.3:9,THB:2:3:9:7.11,5:4:9:7.11| Show InChI InChI=1S/C18H18FNO/c19-8-3-1-2-7(4-8)6-20-17-13-9-5-10-12-11(9)14(17)16(12)18(20,21)15(10)13/h1-4,9-17,21H,5-6H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| 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 |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to DAT |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50305344
(8-(3'-Fluorobenzyl)amino-4-oxapentacyclo[5.4.1.02,...)Show SMILES Fc1cccc(CNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:17:18:14.11:9,12:11:18.19:9,13:14:18.19:9,15:19:14.11:9| Show InChI InChI=1S/C18H18FNO/c19-8-3-1-2-7(4-8)6-20-18-15-10-5-9-11-12(10)16(18)14(11)17(21-18)13(9)15/h1-4,9-17,20H,5-6H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| 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 |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to DAT |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50305343
(4-(3'-Fluorophenyl)methyl-4-azahexacyclo[5.4.1.02,...)Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2Cc1cccc(F)c1 |TLB:1:11:4.3:9,6:7:4.3:9,THB:2:3:9:7.11,5:4:9:7.11| Show InChI InChI=1S/C18H18FNO/c19-8-3-1-2-7(4-8)6-20-17-13-9-5-10-12-11(9)14(17)16(12)18(20,21)15(10)13/h1-4,9-17,21H,5-6H2 | PDB
UniProtKB/SwissProt
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| 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 |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to Alpha2C adrenoceptor receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50305342
(4-(3'-Fluorophenethyl)-4-azahexacyclo[5.4.1.02,6.0...)Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1cccc(F)c1 |TLB:1:11:4.3:9,6:7:4.3:9,THB:2:3:9:7.11,5:4:9:7.11| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-18-14-10-7-11-13-12(10)15(18)17(13)19(21,22)16(11)14/h1-3,6,10-18,22H,4-5,7H2 | PDB
UniProtKB/SwissProt
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to Alpha2C adrenoceptor receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50305341
(8-(3'-Fluorophenethyl)amino-4-oxapentacyclo[5.4.1....)Show SMILES Fc1cccc(CCNC23OC4C5C6C(C25)C2CC6C4C32)c1 |THB:18:19:15.12:10,13:12:19.20:10,14:15:19.20:10,16:20:15.12:10| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-19-16-11-7-10-12-13(11)17(19)15(12)18(22-19)14(10)16/h1-3,6,10-18,21H,4-5,7H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| 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 |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to 5HT1A receptor |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50305342
(4-(3'-Fluorophenethyl)-4-azahexacyclo[5.4.1.02,6.0...)Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1cccc(F)c1 |TLB:1:11:4.3:9,6:7:4.3:9,THB:2:3:9:7.11,5:4:9:7.11| Show InChI InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-18-14-10-7-11-13-12(10)15(18)17(13)19(21,22)16(11)14/h1-3,6,10-18,22H,4-5,7H2 | NCI pathway
Reactome pathway
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PC cid
PC sid
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Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description
Binding affinity to DAT |
Bioorg Med Chem Lett 20: 145-8 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.019
BindingDB Entry DOI: 10.7270/Q2NS0V0S |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164702
(4-[4-(3H-Benzoimidazol-5-ylamino)-5-trifluoromethy...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncc(c(Nc3ccc4nc[nH]c4c3)n2)C(F)(F)F)cc1 Show InChI InChI=1S/C18H14F3N7O2S/c19-18(20,21)13-8-23-17(27-10-1-4-12(5-2-10)31(22,29)30)28-16(13)26-11-3-6-14-15(7-11)25-9-24-14/h1-9H,(H,24,25)(H2,22,29,30)(H2,23,26,27,28) | PDB
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50172100
(CHEMBL3809870)Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1CCc1ccc(NC(=O)c2ccc(F)cc2)cn1 Show InChI InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46) | PDB
MMDB
KEGG
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PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by sub... |
J Med Chem 59: 3732-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164693
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164726
((3H-Benzoimidazol-5-yl)-(4-isobutoxy-5-trifluorome...)Show InChI InChI=1S/C16H16F3N5O/c1-9(2)7-25-14-11(16(17,18)19)6-20-15(24-14)23-10-3-4-12-13(5-10)22-8-21-12/h3-6,8-9H,7H2,1-2H3,(H,21,22)(H,20,23,24) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164724
(CHEMBL193922 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1cccc(Cl)c1 Show InChI InChI=1S/C18H12ClF3N6/c19-10-2-1-3-11(6-10)26-16-13(18(20,21)22)8-23-17(28-16)27-12-4-5-14-15(7-12)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50148732
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8| Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 | PDB
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PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testost... |
J Med Chem 38: 4880-4 (1996)
BindingDB Entry DOI: 10.7270/Q2KP82SZ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164711
(CHEMBL195423 | N*2*-(3H-Benzoimidazol-5-yl)-5-brom...)Show InChI InChI=1S/C17H12BrFN6/c18-13-8-20-17(24-12-5-6-14-15(7-12)22-9-21-14)25-16(13)23-11-3-1-10(19)2-4-11/h1-9H,(H,21,22)(H2,20,23,24,25) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164725
(CHEMBL193367 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc(Cl)cc1 Show InChI InChI=1S/C18H12ClF3N6/c19-10-1-3-11(4-2-10)26-16-13(18(20,21)22)8-23-17(28-16)27-12-5-6-14-15(7-12)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164706
((3H-Benzoimidazol-5-yl)-(4-o-tolyloxy-5-trifluorom...)Show SMILES Cc1ccccc1Oc1nc(Nc2ccc3nc[nH]c3c2)ncc1C(F)(F)F Show InChI InChI=1S/C19H14F3N5O/c1-11-4-2-3-5-16(11)28-17-13(19(20,21)22)9-23-18(27-17)26-12-6-7-14-15(8-12)25-10-24-14/h2-10H,1H3,(H,24,25)(H,23,26,27) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164691
(CHEMBL372464 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)Show SMILES COc1ccc(Nc2nc(Nc3ccc4nc[nH]c4c3)ncc2C(F)(F)F)cc1 Show InChI InChI=1S/C19H15F3N6O/c1-29-13-5-2-11(3-6-13)26-17-14(19(20,21)22)9-23-18(28-17)27-12-4-7-15-16(8-12)25-10-24-15/h2-10H,1H3,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164705
(CHEMBL372465 | N*4*-Benzo[1,3]dioxol-5-yl-N*2*-(3H...)Show SMILES Brc1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc2OCOc2c1 Show InChI InChI=1S/C18H13BrN6O2/c19-12-7-20-18(24-10-1-3-13-14(5-10)22-8-21-13)25-17(12)23-11-2-4-15-16(6-11)27-9-26-15/h1-8H,9H2,(H,21,22)(H2,20,23,24,25) | PDB
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Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50172104
(CHEMBL3808441)Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CCC1(CC1)NC(=O)c1ccc(F)cc1 Show InChI InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44) | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by sub... |
J Med Chem 59: 3732-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164710
(CHEMBL370728 | N*4*-(3H-Benzoimidazol-5-yl)-5-brom...)Show SMILES Clc1cccc(Nc2ncc(Br)c(Nc3ccc4nc[nH]c4c3)n2)c1 Show InChI InChI=1S/C17H12BrClN6/c18-13-8-20-17(24-11-3-1-2-10(19)6-11)25-16(13)23-12-4-5-14-15(7-12)22-9-21-14/h1-9H,(H,21,22)(H2,20,23,24,25) | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
17-beta-hydroxysteroid dehydrogenase type 2
(Homo sapiens (Human)) | BDBM50190017
((4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-phenyl...)Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccccc2)[C@H](CC1=O)c1ccccc1F Show InChI InChI=1S/C22H20FNO2S/c1-24-20(25)13-16(15-9-5-6-10-17(15)23)21(24)22(26)19-12-11-18(27-19)14-7-3-2-4-8-14/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1 | KEGG
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant 17beta-HSD2 |
Bioorg Med Chem Lett 16: 4965-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164695
(CHEMBL193519 | N*2*,N*4*-Bis-(1H-benzoimidazol-5-y...)Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc2nc[nH]c2c1 Show InChI InChI=1S/C19H13F3N8/c20-19(21,22)12-7-23-18(29-11-2-4-14-16(6-11)27-9-25-14)30-17(12)28-10-1-3-13-15(5-10)26-8-24-13/h1-9H,(H,24,26)(H,25,27)(H2,23,28,29,30) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164696
(CHEMBL195641 | N*4*-[4-(3H-Benzoimidazol-5-ylamino...)Show SMILES FC(F)(F)c1cnc(Nc2ccc(NC#N)c(NC#N)c2)nc1Nc1ccc2nc[nH]c2c1 Show InChI InChI=1S/C20H13F3N10/c21-20(22,23)13-7-26-19(32-12-2-3-14(27-8-24)16(6-12)28-9-25)33-18(13)31-11-1-4-15-17(5-11)30-10-29-15/h1-7,10,27-28H,(H,29,30)(H2,26,31,32,33) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164704
(CHEMBL364935 | N*4*-(3H-Benzoimidazol-5-yl)-N*2*-(...)Show SMILES FC(F)(F)c1cnc(Nc2ccc(Br)cc2)nc1Nc1ccc2nc[nH]c2c1 Show InChI InChI=1S/C18H12BrF3N6/c19-10-1-3-11(4-2-10)27-17-23-8-13(18(20,21)22)16(28-17)26-12-5-6-14-15(7-12)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164694
(CHEMBL372503 | N*2*,N*4*-Bis-(1H-benzoimidazol-5-y...)Show SMILES Brc1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc2nc[nH]c2c1 Show InChI InChI=1S/C18H13BrN8/c19-12-7-20-18(26-11-2-4-14-16(6-11)24-9-22-14)27-17(12)25-10-1-3-13-15(5-10)23-8-21-13/h1-9H,(H,21,23)(H,22,24)(H2,20,25,26,27) | PDB
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Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50172106
(CHEMBL3809897)Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#Cc1ccc(NC(=O)c2ccc(F)cc2)cn1 Show InChI InChI=1S/C38H36FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,12,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46) | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by sub... |
J Med Chem 59: 3732-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164703
(CHEMBL363138 | N*4*-(3H-Benzoimidazol-5-yl)-5-trif...)Show SMILES FC(F)(F)c1ccc(Nc2ncc(c(Nc3ccc4nc[nH]c4c3)n2)C(F)(F)F)cc1 Show InChI InChI=1S/C19H12F6N6/c20-18(21,22)10-1-3-11(4-2-10)30-17-26-8-13(19(23,24)25)16(31-17)29-12-5-6-14-15(7-12)28-9-27-14/h1-9H,(H,27,28)(H2,26,29,30,31) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164727
(CHEMBL444874 | N*4*-(3H-Benzoimidazol-5-yl)-N*2*-m...)Show SMILES Cc1cccc(Nc2ncc(c(Nc3ccc4nc[nH]c4c3)n2)C(F)(F)F)c1 Show InChI InChI=1S/C19H15F3N6/c1-11-3-2-4-12(7-11)27-18-23-9-14(19(20,21)22)17(28-18)26-13-5-6-15-16(8-13)25-10-24-15/h2-10H,1H3,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50172100
(CHEMBL3809870)Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1CCc1ccc(NC(=O)c2ccc(F)cc2)cn1 Show InChI InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46) | PDB
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Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) by cell based assay |
J Med Chem 59: 3732-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM8903
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20| Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testost... |
J Med Chem 38: 4880-4 (1996)
BindingDB Entry DOI: 10.7270/Q2KP82SZ |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50048167
((3,4-Dichloro-phenyl)-(3-phenyl-5,6-dihydro-4H-pyr...)Show SMILES Clc1ccc(cc1Cl)C(=S)N1CCCC(=N1)c1ccccc1 |c:15| Show InChI InChI=1S/C17H14Cl2N2S/c18-14-9-8-13(11-15(14)19)17(22)21-10-4-7-16(20-21)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2 | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testost... |
J Med Chem 38: 4880-4 (1996)
BindingDB Entry DOI: 10.7270/Q2KP82SZ |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164712
(CHEMBL372672 | N*4*-(3H-Benzoimidazol-5-yl)-N*2*-(...)Show SMILES FC(F)(F)c1cnc(Nc2cccc(Cl)c2)nc1Nc1ccc2nc[nH]c2c1 Show InChI InChI=1S/C18H12ClF3N6/c19-10-2-1-3-11(6-10)27-17-23-8-13(18(20,21)22)16(28-17)26-12-4-5-14-15(7-12)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50048158
((3,4-Dichloro-phenyl)-(4-methyl-3-phenyl-5,6-dihyd...)Show SMILES CC1CCN(N=C1c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1 |c:5| Show InChI InChI=1S/C18H16Cl2N2O/c1-12-9-10-22(21-17(12)13-5-3-2-4-6-13)18(23)14-7-8-15(19)16(20)11-14/h2-8,11-12H,9-10H2,1H3 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testost... |
J Med Chem 38: 4880-4 (1996)
BindingDB Entry DOI: 10.7270/Q2KP82SZ |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164730
((3H-Benzoimidazol-5-yl)-(4-isopropoxy-5-trifluorom...)Show InChI InChI=1S/C15H14F3N5O/c1-8(2)24-13-10(15(16,17)18)6-19-14(23-13)22-9-3-4-11-12(5-9)21-7-20-11/h3-8H,1-2H3,(H,20,21)(H,19,22,23) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50172105
(CHEMBL3808967)Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CC1CC(C1)NC(=O)c1ccc(F)cc1 |(-8,-9.72,;-8,-8.48,;-9.07,-9.1,;-9.07,-7.87,;-6.67,-7.71,;-6.67,-6.17,;-5.34,-5.4,;-5.34,-3.86,;-6.41,-3.24,;-4.01,-3.08,;-4.01,-1.54,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.77,;5.34,2.31,;5.34,3.85,;6.43,4.89,;5.34,5.98,;4.25,4.89,;5.34,7.51,;4.01,8.28,;2.94,7.67,;4.01,9.82,;2.67,10.59,;2.68,12.13,;4.01,12.9,;4.01,14.13,;5.34,12.13,;5.34,10.59,)| Show InChI InChI=1S/C37H39FN4O2/c1-37(2,3)18-19-40-34(43)17-13-28-23-29-22-27(12-16-33(29)42-35(28)39)32-7-5-4-6-25(32)9-8-24-20-31(21-24)41-36(44)26-10-14-30(38)15-11-26/h4-7,10-12,14-16,22-24,31H,13,17-21H2,1-3H3,(H2,39,42)(H,40,43)(H,41,44) | PDB
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by sub... |
J Med Chem 59: 3732-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50164693
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28) | PDB
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 4 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
17-beta-hydroxysteroid dehydrogenase type 2
(Homo sapiens (Human)) | BDBM50190020
(4-(5-((S)-hydroxy((2R,3R)-1-methyl-5-oxo-3-phenylp...)Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccc(cc2)C#N)[C@H](CC1=O)c1ccccc1 Show InChI InChI=1S/C23H20N2O2S/c1-25-21(26)13-18(16-5-3-2-4-6-16)22(25)23(27)20-12-11-19(28-20)17-9-7-15(14-24)8-10-17/h2-12,18,22-23,27H,13H2,1H3/t18-,22-,23-/m1/s1 | KEGG
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant 17beta-HSD2 |
Bioorg Med Chem Lett 16: 4965-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1 |
More data for this
Ligand-Target Pair | |
17-beta-hydroxysteroid dehydrogenase type 2
(Homo sapiens (Human)) | BDBM50190010
((4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-(pyrid...)Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2cccnc2)[C@H](CC1=O)c1ccccc1F Show InChI InChI=1S/C21H19FN2O2S/c1-24-19(25)11-15(14-6-2-3-7-16(14)22)20(24)21(26)18-9-8-17(27-18)13-5-4-10-23-12-13/h2-10,12,15,20-21,26H,11H2,1H3/t15-,20-,21-/m1/s1 | KEGG
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibition of estradiol to estrone conversion in MG63 cells |
Bioorg Med Chem Lett 16: 4965-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1 |
More data for this
Ligand-Target Pair | |
17-beta-hydroxysteroid dehydrogenase type 2
(Homo sapiens (Human)) | BDBM50190010
((4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-(pyrid...)Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2cccnc2)[C@H](CC1=O)c1ccccc1F Show InChI InChI=1S/C21H19FN2O2S/c1-24-19(25)11-15(14-6-2-3-7-16(14)22)20(24)21(26)18-9-8-17(27-18)13-5-4-10-23-12-13/h2-10,12,15,20-21,26H,11H2,1H3/t15-,20-,21-/m1/s1 | KEGG
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant 17beta-HSD2 |
Bioorg Med Chem Lett 16: 4965-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164717
((3H-Benzoimidazol-5-yl)-[4-(4-fluoro-phenoxy)-5-tr...)Show SMILES Fc1ccc(Oc2nc(Nc3ccc4nc[nH]c4c3)ncc2C(F)(F)F)cc1 Show InChI InChI=1S/C18H11F4N5O/c19-10-1-4-12(5-2-10)28-16-13(18(20,21)22)8-23-17(27-16)26-11-3-6-14-15(7-11)25-9-24-14/h1-9H,(H,24,25)(H,23,26,27) | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164713
(CHEMBL370485 | N*2*-(3H-Benzoimidazol-5-yl)-5-brom...)Show SMILES Brc1cnc(Nc2ccc3nc[nH]c3c2)nc1NC1CCc2ccccc12 Show InChI InChI=1S/C20H17BrN6/c21-15-10-22-20(25-13-6-8-17-18(9-13)24-11-23-17)27-19(15)26-16-7-5-12-3-1-2-4-14(12)16/h1-4,6,8-11,16H,5,7H2,(H,23,24)(H2,22,25,26,27) | PDB
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| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50164708
(CHEMBL194032 | N*2*-(3H-Benzoimidazol-5-yl)-5-brom...)Show SMILES Brc1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc(Oc2cccnc2)cc1 Show InChI InChI=1S/C22H16BrN7O/c23-18-12-25-22(29-15-5-8-19-20(10-15)27-13-26-19)30-21(18)28-14-3-6-16(7-4-14)31-17-2-1-9-24-11-17/h1-13H,(H,26,27)(H2,25,28,29,30) | PDB
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| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Cyclin dependent kinase 1 |
Bioorg Med Chem Lett 15: 1973-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.076
BindingDB Entry DOI: 10.7270/Q2610ZT5 |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50048153
((3-Bromo-4-fluoro-phenyl)-(3-phenyl-5,6-dihydro-4H...)Show SMILES Fc1ccc(cc1Br)C(=O)N1CCCC(=N1)c1ccccc1 |c:15| Show InChI InChI=1S/C17H14BrFN2O/c18-14-11-13(8-9-15(14)19)17(22)21-10-4-7-16(20-21)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2 | PDB
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| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testost... |
J Med Chem 38: 4880-4 (1996)
BindingDB Entry DOI: 10.7270/Q2KP82SZ |
More data for this
Ligand-Target Pair | |
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