Found 8 hits in this display 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 |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p... |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/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 | 2.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV after 60 secs by patch clamp assay |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/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 | 1.23E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.51E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 (unknown origin) |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/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 | 2.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) using testosterone as substrate |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 (unknown origin) |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50464149
(CHEMBL4242114)Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 (unknown origin) |
J Med Chem 61: 9621-9636 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF |
More data for this Ligand-Target Pair | |