Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'chelur' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
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 Show InChI	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 Show InChI	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 Show InChI	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 Show InChI	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 Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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 Show InChI	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 Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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| Show InChI	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| Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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 Show InChI	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| Show InChI	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| Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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,)| Show InChI	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| Show InChI	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| Show InChI	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| Show InChI	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 Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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,)| Show InChI	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| Show InChI	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 Show InChI	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 Show InChI	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 Show InChI	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,)| Show InChI	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	Purchase 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

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