Found 15 hits with Last Name = 'boesche' and Initial = 'm' 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 |
|---|
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50384600
(CHEMBL2036792 | US9744172, Compound UNC00000563A)Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)| Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CDK2 (unknown origin) |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50384600
(CHEMBL2036792 | US9744172, Compound UNC00000563A)Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)| Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 199 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CDK4 (unknown origin) |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50250844
(CHEMBL4070191)Show SMILES CN(Cc1ccc(cc1)C(F)(F)F)c1cc(ncn1)C(=O)Nc1ccc(cc1)N1CCN(C)CC1 Show InChI InChI=1S/C25H27F3N6O/c1-32-11-13-34(14-12-32)21-9-7-20(8-10-21)31-24(35)22-15-23(30-17-29-22)33(2)16-18-3-5-19(6-4-18)25(26,27)28/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay |
J Med Chem 60: 10118-10134 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01347
BindingDB Entry DOI: 10.7270/Q2RR21P5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50250842
(CHEMBL4088721)Show SMILES CN(Cc1ccc(cc1)C(F)(F)F)c1cc(ncn1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C20H17F3N4O/c1-27(12-14-7-9-15(10-8-14)20(21,22)23)18-11-17(24-13-25-18)19(28)26-16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,26,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay |
J Med Chem 60: 10118-10134 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01347
BindingDB Entry DOI: 10.7270/Q2RR21P5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50250847
(CHEMBL4088719)Show SMILES CC(C)Oc1ccc(NC(=O)c2cc(ncn2)N(C)Cc2ccc(F)cc2)cc1 Show InChI InChI=1S/C22H23FN4O2/c1-15(2)29-19-10-8-18(9-11-19)26-22(28)20-12-21(25-14-24-20)27(3)13-16-4-6-17(23)7-5-16/h4-12,14-15H,13H2,1-3H3,(H,26,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay |
J Med Chem 60: 10118-10134 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01347
BindingDB Entry DOI: 10.7270/Q2RR21P5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50250845
(CHEMBL4101551)Show InChI InChI=1S/C15H13FN6OS/c1-22(7-10-2-4-11(16)5-3-10)13-6-12(17-8-18-13)14(23)20-15-21-19-9-24-15/h2-6,8-9H,7H2,1H3,(H,20,21,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay |
J Med Chem 60: 10118-10134 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01347
BindingDB Entry DOI: 10.7270/Q2RR21P5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50250843
(CHEMBL4075071)Show SMILES CN(Cc1ccc(nc1)C(F)(F)F)c1cc(ncn1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C19H16F3N5O/c1-27(11-13-7-8-16(23-10-13)19(20,21)22)17-9-15(24-12-25-17)18(28)26-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,26,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay |
J Med Chem 60: 10118-10134 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01347
BindingDB Entry DOI: 10.7270/Q2RR21P5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517286
(CHEMBL4516798)Show SMILES COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)nc(OC)c12 |r,wU:15.15,wD:18.22,(27.63,-17.54,;29.14,-17.85,;30.16,-16.7,;29.67,-15.24,;30.7,-14.08,;32.21,-14.4,;32.69,-15.86,;31.66,-17.01,;32.15,-18.46,;31.24,-19.72,;32.16,-20.97,;33.63,-20.48,;34.96,-21.25,;36.3,-20.48,;37.63,-21.25,;38.96,-20.48,;38.95,-18.94,;40.29,-18.17,;41.62,-18.95,;41.62,-20.49,;40.29,-21.25,;42.96,-18.18,;44.29,-18.95,;45.05,-20.28,;43.51,-20.27,;45.63,-18.18,;46.96,-18.96,;48.29,-18.19,;49.51,-17.49,;49.8,-18.76,;48.56,-16.6,;36.29,-18.93,;34.96,-18.17,;34.95,-16.63,;36.29,-15.86,;33.62,-18.94,)| Show InChI InChI=1S/C22H27F3N6O4S/c1-34-16-6-4-3-5-15(16)18-17-19(30-29-18)27-21(28-20(17)35-2)26-13-7-9-14(10-8-13)31-36(32,33)12-11-22(23,24)25/h3-6,13-14,31H,7-12H2,1-2H3,(H2,26,27,28,29,30)/t13-,14- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte... |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50250846
(CHEMBL4083549)Show SMILES CN(Cc1ccc(nc1)C(F)(F)F)c1cc(ncn1)C(=O)Nc1nncs1 Show InChI InChI=1S/C15H12F3N7OS/c1-25(6-9-2-3-11(19-5-9)15(16,17)18)12-4-10(20-7-21-12)13(26)23-14-24-22-8-27-14/h2-5,7-8H,6H2,1H3,(H,23,24,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay |
J Med Chem 60: 10118-10134 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01347
BindingDB Entry DOI: 10.7270/Q2RR21P5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50517286
(CHEMBL4516798)Show SMILES COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)nc(OC)c12 |r,wU:15.15,wD:18.22,(27.63,-17.54,;29.14,-17.85,;30.16,-16.7,;29.67,-15.24,;30.7,-14.08,;32.21,-14.4,;32.69,-15.86,;31.66,-17.01,;32.15,-18.46,;31.24,-19.72,;32.16,-20.97,;33.63,-20.48,;34.96,-21.25,;36.3,-20.48,;37.63,-21.25,;38.96,-20.48,;38.95,-18.94,;40.29,-18.17,;41.62,-18.95,;41.62,-20.49,;40.29,-21.25,;42.96,-18.18,;44.29,-18.95,;45.05,-20.28,;43.51,-20.27,;45.63,-18.18,;46.96,-18.96,;48.29,-18.19,;49.51,-17.49,;49.8,-18.76,;48.56,-16.6,;36.29,-18.93,;34.96,-18.17,;34.95,-16.63,;36.29,-15.86,;33.62,-18.94,)| Show InChI InChI=1S/C22H27F3N6O4S/c1-34-16-6-4-3-5-15(16)18-17-19(30-29-18)27-21(28-20(17)35-2)26-13-7-9-14(10-8-13)31-36(32,33)12-11-22(23,24)25/h3-6,13-14,31H,7-12H2,1-2H3,(H2,26,27,28,29,30)/t13-,14- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.75E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50517285
(CHEMBL4572962)Show SMILES COc1nc(N[C@H]2CC[C@@H](CC2)NS(=O)(=O)CCC(C)C)nc2[nH]nc(N3CCOC[C@H]3C)c12 |r,wU:6.5,wD:9.12,31.33,(12.05,-31.41,;10.72,-32.18,;10.72,-33.72,;12.06,-34.49,;12.06,-36.04,;13.4,-36.81,;14.73,-36.03,;14.71,-34.5,;16.05,-33.73,;17.39,-34.5,;17.38,-36.04,;16.05,-36.81,;18.72,-33.73,;20.05,-34.5,;20.81,-35.83,;19.28,-35.83,;21.39,-33.74,;22.72,-34.51,;24.06,-33.75,;25.39,-34.52,;24.06,-32.21,;10.72,-36.81,;9.39,-36.04,;7.92,-36.52,;7.01,-35.27,;7.91,-34.02,;7.43,-32.56,;8.45,-31.43,;7.97,-29.98,;6.47,-29.66,;5.45,-30.81,;5.93,-32.27,;4.91,-33.42,;9.38,-34.49,)| Show InChI InChI=1S/C22H37N7O4S/c1-14(2)9-12-34(30,31)28-17-7-5-16(6-8-17)23-22-24-19-18(21(25-22)32-4)20(27-26-19)29-10-11-33-13-15(29)3/h14-17,28H,5-13H2,1-4H3,(H2,23,24,25,26,27)/t15-,16-,17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human CDK4 by kinobeads-based assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50517287
(CHEMBL4563818)Show SMILES C[C@H]1CN(CCO1)c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)ncc12 |r,wU:14.14,1.0,wD:17.21,(8.54,-1.78,;7.51,-2.93,;7.99,-4.38,;6.97,-5.51,;5.47,-5.22,;4.99,-3.76,;6.01,-2.61,;7.45,-6.97,;6.55,-8.22,;7.46,-9.47,;8.93,-8.99,;10.27,-9.76,;11.6,-8.99,;12.94,-9.75,;14.27,-8.98,;14.25,-7.45,;15.59,-6.68,;16.93,-7.45,;16.92,-8.99,;15.59,-9.76,;18.26,-6.68,;19.59,-7.45,;20.35,-8.78,;18.82,-8.78,;20.93,-6.69,;22.26,-7.46,;23.6,-6.7,;24.82,-5.99,;25.11,-7.27,;23.86,-5.1,;11.6,-7.44,;10.26,-6.67,;8.93,-7.44,)| Show InChI InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13-,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50517285
(CHEMBL4572962)Show SMILES COc1nc(N[C@H]2CC[C@@H](CC2)NS(=O)(=O)CCC(C)C)nc2[nH]nc(N3CCOC[C@H]3C)c12 |r,wU:6.5,wD:9.12,31.33,(12.05,-31.41,;10.72,-32.18,;10.72,-33.72,;12.06,-34.49,;12.06,-36.04,;13.4,-36.81,;14.73,-36.03,;14.71,-34.5,;16.05,-33.73,;17.39,-34.5,;17.38,-36.04,;16.05,-36.81,;18.72,-33.73,;20.05,-34.5,;20.81,-35.83,;19.28,-35.83,;21.39,-33.74,;22.72,-34.51,;24.06,-33.75,;25.39,-34.52,;24.06,-32.21,;10.72,-36.81,;9.39,-36.04,;7.92,-36.52,;7.01,-35.27,;7.91,-34.02,;7.43,-32.56,;8.45,-31.43,;7.97,-29.98,;6.47,-29.66,;5.45,-30.81,;5.93,-32.27,;4.91,-33.42,;9.38,-34.49,)| Show InChI InChI=1S/C22H37N7O4S/c1-14(2)9-12-34(30,31)28-17-7-5-16(6-8-17)23-22-24-19-18(21(25-22)32-4)20(27-26-19)29-10-11-33-13-15(29)3/h14-17,28H,5-13H2,1-4H3,(H2,23,24,25,26,27)/t15-,16-,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517287
(CHEMBL4563818)Show SMILES C[C@H]1CN(CCO1)c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)ncc12 |r,wU:14.14,1.0,wD:17.21,(8.54,-1.78,;7.51,-2.93,;7.99,-4.38,;6.97,-5.51,;5.47,-5.22,;4.99,-3.76,;6.01,-2.61,;7.45,-6.97,;6.55,-8.22,;7.46,-9.47,;8.93,-8.99,;10.27,-9.76,;11.6,-8.99,;12.94,-9.75,;14.27,-8.98,;14.25,-7.45,;15.59,-6.68,;16.93,-7.45,;16.92,-8.99,;15.59,-9.76,;18.26,-6.68,;19.59,-7.45,;20.35,-8.78,;18.82,-8.78,;20.93,-6.69,;22.26,-7.46,;23.6,-6.7,;24.82,-5.99,;25.11,-7.27,;23.86,-5.1,;11.6,-7.44,;10.26,-6.67,;8.93,-7.44,)| Show InChI InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13-,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <3.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte... |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517285
(CHEMBL4572962)Show SMILES COc1nc(N[C@H]2CC[C@@H](CC2)NS(=O)(=O)CCC(C)C)nc2[nH]nc(N3CCOC[C@H]3C)c12 |r,wU:6.5,wD:9.12,31.33,(12.05,-31.41,;10.72,-32.18,;10.72,-33.72,;12.06,-34.49,;12.06,-36.04,;13.4,-36.81,;14.73,-36.03,;14.71,-34.5,;16.05,-33.73,;17.39,-34.5,;17.38,-36.04,;16.05,-36.81,;18.72,-33.73,;20.05,-34.5,;20.81,-35.83,;19.28,-35.83,;21.39,-33.74,;22.72,-34.51,;24.06,-33.75,;25.39,-34.52,;24.06,-32.21,;10.72,-36.81,;9.39,-36.04,;7.92,-36.52,;7.01,-35.27,;7.91,-34.02,;7.43,-32.56,;8.45,-31.43,;7.97,-29.98,;6.47,-29.66,;5.45,-30.81,;5.93,-32.27,;4.91,-33.42,;9.38,-34.49,)| Show InChI InChI=1S/C22H37N7O4S/c1-14(2)9-12-34(30,31)28-17-7-5-16(6-8-17)23-22-24-19-18(21(25-22)32-4)20(27-26-19)29-10-11-33-13-15(29)3/h14-17,28H,5-13H2,1-4H3,(H2,23,24,25,26,27)/t15-,16-,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <3.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte... |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
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