Found 69 hits with Last Name = 'belliappa' and Initial = 'c' 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 |
Androgen receptor
(Homo sapiens (Human)) | BDBM50057651
(CHEMBL3326454)Show SMILES [H][C@@]12[C@@H](O)CCN1N=C([C@H]2OC)c1ccc(C#N)c(Cl)c1C |r,c:8| Show InChI InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Displacement of [3H]DHT from androgen receptor in human MDA-MB-435 cells after 30 mins |
J Med Chem 57: 7396-411 (2014)
Article DOI: 10.1021/jm5009049 BindingDB Entry DOI: 10.7270/Q2RB768M |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547958
(CHEMBL4789918)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CCCC(F)C1)N1CCOCC1 | 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 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547947
(CHEMBL4760206)Show SMILES O=C(Nc1cc2oc(nc2cc1N1CCCCC1)N1CCOCC1)c1cccc(n1)-c1cn[nH]c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547949
(CHEMBL4743091)Show SMILES Nc1ccc(cn1)-c1cccc(n1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547959
(CHEMBL4750630)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CCC(O)CC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547962
(CHEMBL4784665)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CCC(F)CC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547955
(CHEMBL4796558)Show SMILES O[C@H]1CCN(C1)c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547954
(CHEMBL4763990)Show SMILES COc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547953
(CHEMBL4790506)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547961
(CHEMBL4777409)Show SMILES CCC1(O)CCCN(C1)c1nc2nc(oc2cc1NC(=O)c1coc(n1)-c1ccnc(C)c1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547946
(CHEMBL4757687)Show SMILES Nc1ccc(cn1)-c1cccc(n1)C(=O)Nc1cc2oc(nc2cc1N1CCCCC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547963
(CHEMBL4757349)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](F)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547948
(CHEMBL4742305)Show SMILES O=C(Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1)c1cccc(n1)-c1cn[nH]c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547950
(CHEMBL4748475)Show SMILES Cn1cc(cn1)-c1cccc(n1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547965
(CHEMBL4741488)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
High affinity nerve growth factor receptor
(Homo sapiens (Human)) | BDBM200372
(US10011599, Example 1A | US9227969, 1A | US9629836...)Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CCN(C[C@@H]1F)C(=O)CO)-c1ccc(Oc2ncccn2)cc1Cl |r| Show InChI InChI=1S/C28H23ClF2N6O3/c1-15-35-24-12-34-23-11-21(30)18(17-4-3-16(9-20(17)29)40-28-32-6-2-7-33-28)10-19(23)27(24)37(15)25-5-8-36(13-22(25)31)26(39)14-38/h2-4,6-7,9-12,22,25,38H,5,8,13-14H2,1H3/t22-,25-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of wild-type human partial length TRKA (G475 to G790 residues) expressed in mammalian expression system by Kinomescan method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547964
(CHEMBL4783351)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547952
(CHEMBL4757094)Show SMILES O[C@H]1CCN(C1)c1cccc(n1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547956
(CHEMBL4748082)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1C1CC1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547947
(CHEMBL4760206)Show SMILES O=C(Nc1cc2oc(nc2cc1N1CCCCC1)N1CCOCC1)c1cccc(n1)-c1cn[nH]c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547960
(CHEMBL4755398)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](N)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50585940
(CHEMBL5090765)Show SMILES Fc1cc2ncc3ncn(C4CCN(CC#N)CC4)c3c2cc1-c1ccc(Oc2ccccn2)cc1Cl | 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 | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human MEK1 by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50585939
(CHEMBL5094993)Show SMILES Fc1cc2ncc3ncn(-c4ccc(CC#N)cc4)c3c2cc1-c1ccc(Oc2ccccn2)cc1Cl | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human MEK1 by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547948
(CHEMBL4742305)Show SMILES O=C(Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1)c1cccc(n1)-c1cn[nH]c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 103 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547951
(CHEMBL4791469)Show SMILES N[C@H]1CCN(C1)c1cccc(n1)C(=O)Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547965
(CHEMBL4741488)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 233 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547964
(CHEMBL4783351)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human MV4-11 cells assessed as modulation of phospho-IRAK1 level by immunoblotting analysis |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547945
(CHEMBL4790504)Show SMILES Nc1ccc(cn1)-c1cccc(n1)C(=O)Nc1ccc2nc(oc2c1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 397 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50585939
(CHEMBL5094993)Show SMILES Fc1cc2ncc3ncn(-c4ccc(CC#N)cc4)c3c2cc1-c1ccc(Oc2ccccn2)cc1Cl | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | <500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50585942
(CHEMBL5092411)Show SMILES CC1(CCC(CC#N)CC1)n1cnc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl |(-4.25,.28,;-4.65,-1.21,;-3.17,-.81,;-2.08,-1.9,;-2.48,-3.38,;-1.39,-4.47,;.1,-4.08,;1.59,-3.68,;-3.96,-3.78,;-5.05,-2.69,;-5.74,-.12,;-7.27,-.28,;-7.9,1.13,;-6.76,2.16,;-6.76,3.69,;-5.43,4.47,;-4.09,3.7,;-2.77,4.47,;-1.43,3.7,;-.1,4.47,;-1.43,2.16,;-2.76,1.39,;-4.09,2.16,;-5.42,1.39,;-.1,1.39,;-.1,-.16,;1.24,-.92,;2.57,-.15,;3.9,-.92,;5.23,-.15,;5.23,1.39,;6.56,2.15,;7.9,1.38,;7.9,-.15,;6.57,-.93,;2.57,1.39,;1.24,2.16,;1.24,3.7,)| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | <500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547957
(CHEMBL4790895)Show SMILES O[C@H]1CCN(C1)c1nc(co1)C(=O)Nc1cc2oc(nc2nc1C1CC1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 505 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547964
(CHEMBL4783351)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 514 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547964
(CHEMBL4783351)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 696 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human whole blood assessed as inhibition of TLR5-mediated FLA-ST-induced IL-6 release preincubated for 1 hr followed by FLA-ST... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50057651
(CHEMBL3326454)Show SMILES [H][C@@]12[C@@H](O)CCN1N=C([C@H]2OC)c1ccc(C#N)c(Cl)c1C |r,c:8| Show InChI InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Binding affinity to progesterone receptor (unknown origin) incubated for 4 hrs |
J Med Chem 57: 7396-411 (2014)
Article DOI: 10.1021/jm5009049 BindingDB Entry DOI: 10.7270/Q2RB768M |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547944
(CHEMBL4788562)Show SMILES O=C(Nc1ccc2nc(oc2c1)N1CCOCC1)c1cccc(n1)-c1cccnc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 797 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547964
(CHEMBL4783351)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 989 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human whole blood assessed as inhibition of TLR2-mediated LTA-induced IL-6 release preincubated for 1 hr followed by LTA stimu... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50057651
(CHEMBL3326454)Show SMILES [H][C@@]12[C@@H](O)CCN1N=C([C@H]2OC)c1ccc(C#N)c(Cl)c1C |r,c:8| Show InChI InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Binding affinity to estrogen receptor (unknown origin) incubated for 4 hrs |
J Med Chem 57: 7396-411 (2014)
Article DOI: 10.1021/jm5009049 BindingDB Entry DOI: 10.7270/Q2RB768M |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547967
(CHEMBL4757221)Show SMILES Nc1ccc(cn1)-c1cccc(n1)C(=O)Nc1ccc2nc(oc2n1)N1CCOCC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50057651
(CHEMBL3326454)Show SMILES [H][C@@]12[C@@H](O)CCN1N=C([C@H]2OC)c1ccc(C#N)c(Cl)c1C |r,c:8| Show InChI InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Binding affinity to glucocorticoid receptor (unknown origin) incubated for 4 hrs |
J Med Chem 57: 7396-411 (2014)
Article DOI: 10.1021/jm5009049 BindingDB Entry DOI: 10.7270/Q2RB768M |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547966
(CHEMBL4747796)Show SMILES Nc1ccc(cn1)-c1cccc(n1)C(=O)Nc1cnc2nc(oc2c1)N1CCOCC1 | 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 | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50585943
(CHEMBL5076921)Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CC[C@@](N)(CC#N)CC1)-c1ccc(Oc2ncccn2)cc1Cl |r,wU:15.17,wD:18.21,(-7.97,-1.41,;-7.2,-.08,;-7.83,1.33,;-6.69,2.36,;-6.69,3.89,;-5.36,4.67,;-4.02,3.9,;-2.69,4.66,;-1.36,3.9,;-.02,4.67,;-1.36,2.36,;-2.69,1.59,;-4.02,2.36,;-5.35,1.59,;-5.67,.08,;-4.58,-1.01,;-3.09,-.61,;-2.01,-1.7,;-2.4,-3.19,;-2.8,-4.67,;-1.32,-4.27,;.17,-3.88,;1.66,-3.48,;-3.89,-3.58,;-4.98,-2.49,;-.02,1.59,;-.02,.04,;1.31,-.72,;2.64,.05,;3.97,-.72,;5.31,.05,;5.31,1.59,;6.64,2.35,;7.97,1.58,;7.97,.05,;6.64,-.73,;2.64,1.59,;1.31,2.36,;1.31,3.9,)| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547964
(CHEMBL4783351)Show SMILES Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cc2oc(nc2nc1N1CC[C@@H](O)C1)N1CCOCC1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IRAK4 in human whole blood assessed as inhibition of IL-1R-mediated IL-1beta-induced IL-6 release preincubated for 1 hr followed by IL-... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50547943
(CHEMBL4789126)Show SMILES O=C(Nc1ccc2nc(oc2c1)N1CCOCC1)c1cccc(n1)-c1ccncc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00255 BindingDB Entry DOI: 10.7270/Q28G8QB4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50585941
(CHEMBL5089865)Show SMILES CC1(CCN(CC#N)CC1)n1cnc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM200455
(US10011599, Example 84 | US9227969, 84)Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1C1CCN(CC#N)CC1)-c1ccc(Oc2ncccn2)cc1Cl Show InChI InChI=1S/C28H23ClFN7O/c1-17-35-26-16-34-25-15-24(30)21(20-4-3-19(13-23(20)29)38-28-32-8-2-9-33-28)14-22(25)27(26)37(17)18-5-10-36(11-6-18)12-7-31/h2-4,8-9,13-16,18H,5-6,10-12H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM200439
(US10011599, Example 68 | US9227969, 68 | US9629836...)Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CCN(C[C@@H]1F)C(=O)CO)-c1ccc(Oc2nccc(C)n2)cc1Cl |r| Show InChI InChI=1S/C29H25ClF2N6O3/c1-15-5-7-33-29(35-15)41-17-3-4-18(21(30)9-17)19-10-20-24(11-22(19)31)34-12-25-28(20)38(16(2)36-25)26-6-8-37(13-23(26)32)27(40)14-39/h3-5,7,9-12,23,26,39H,6,8,13-14H2,1-2H3/t23-,26-/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 | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50585938
(CHEMBL5087942)Show SMILES Fc1cc2ncc3ncn(-c4ccc(CC#N)cc4)c3c2cc1-c1ccc2[nH]ccc2c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human MEK1 by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM200425
(US10011599, Example 52 | US9227969, 52)Show SMILES COCC(=O)N1CC[C@@H]([C@@H](F)C1)n1c(C)nc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl |r| Show InChI InChI=1S/C29H25ClF2N6O3/c1-16-36-25-13-35-24-12-22(31)19(18-5-4-17(10-21(18)30)41-29-33-7-3-8-34-29)11-20(24)28(25)38(16)26-6-9-37(14-23(26)32)27(39)15-40-2/h3-5,7-8,10-13,23,26H,6,9,14-15H2,1-2H3/t23-,26-/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 | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50585945
(CHEMBL5088062)Show SMILES N[C@]1(CC#N)CC[C@@H](CC1)n1cnc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl |r,wU:7.10,1.0,(-2.87,-4.67,;-2.48,-3.19,;-1.39,-4.27,;.1,-3.88,;1.59,-3.48,;-2.08,-1.7,;-3.17,-.61,;-4.65,-1.01,;-5.05,-2.5,;-3.96,-3.58,;-5.74,.08,;-7.28,-.08,;-7.9,1.33,;-6.76,2.36,;-6.76,3.89,;-5.43,4.67,;-4.09,3.9,;-2.77,4.66,;-1.43,3.9,;-.1,4.67,;-1.43,2.36,;-2.76,1.59,;-4.09,2.36,;-5.42,1.59,;-.1,1.59,;-.1,.04,;1.24,-.72,;2.57,.05,;3.9,-.72,;5.23,.05,;5.23,1.59,;6.56,2.35,;7.9,1.58,;7.9,.05,;6.57,-.73,;2.57,1.59,;1.24,2.36,;1.24,3.9,)| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM200372
(US10011599, Example 1A | US9227969, 1A | US9629836...)Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CCN(C[C@@H]1F)C(=O)CO)-c1ccc(Oc2ncccn2)cc1Cl |r| Show InChI InChI=1S/C28H23ClF2N6O3/c1-15-35-24-12-34-23-11-21(30)18(17-4-3-16(9-20(17)29)40-28-32-6-2-7-33-28)10-19(23)27(24)37(15)25-5-8-36(13-22(25)31)26(39)14-38/h2-4,6-7,9-12,22,25,38H,5,8,13-14H2,1H3/t22-,25-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 7.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J |
More data for this Ligand-Target Pair | |