Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50017372   

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
Serine/threonine-protein kinase PAK 4 (Homo sapiens (Human))	BDBM101618 (US8530652, 114) Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1 Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM50601442 (CHEMBL5173625) Show SMILES CCN(CC)CCN1Cc2[nH]c(\C=C3/C(=O)Nc4ccc(Br)cc34)c(C)c2C1=O Show InChI	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	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50601442 (CHEMBL5173625) Show SMILES CCN(CC)CCN1Cc2[nH]c(\C=C3/C(=O)Nc4ccc(Br)cc34)c(C)c2C1=O Show InChI	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	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM50601441 (CHEMBL5176427) Show SMILES CCN(CC)CCN1Cc2[nH]c(\C=C3/C(=O)Nc4ccc(I)cc34)c(C)c2C1=O Show InChI	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	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50601448 (CHEMBL5186025) Show SMILES Brc1ccc2NC(=O)\C(=N/NC(=O)c3cc4cc(Br)ccc4o3)c2c1 Show InChI	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	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50601441 (CHEMBL5176427) Show SMILES CCN(CC)CCN1Cc2[nH]c(\C=C3/C(=O)Nc4ccc(I)cc34)c(C)c2C1=O Show InChI	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	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50185000 (CHEMBL3823844 | US10351548, Compound SA16) Show SMILES Fc1ccc(Cn2cccc(C(=O)N[C@@H](C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c3ccccc3)c2=O)cc1F |r| Show InChI InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b25-15-/t29-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50601448 (CHEMBL5186025) Show SMILES Brc1ccc2NC(=O)\C(=N/NC(=O)c3cc4cc(Br)ccc4o3)c2c1 Show InChI	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	38	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50601449 (CHEMBL5172659) Show SMILES COc1ccc2NC(=O)\C(=N/NC(=O)c3cc4cc(Br)ccc4o3)c2c1 Show InChI	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	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50601449 (CHEMBL5172659) Show SMILES COc1ccc2NC(=O)\C(=N/NC(=O)c3cc4cc(Br)ccc4o3)c2c1 Show InChI	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	53	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50601444 (CHEMBL5173862) Show SMILES Clc1ccc2NC(=O)C3(c2c1)c1c(NC(=C3C#N)c2ccccc2)n(nc1-c1cccs1)-c1ccccc1 |c:16| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50601445 (CHEMBL5209100) Show SMILES Brc1ccc2NC(=O)C3(c2c1)c1c(NC(=C3C#N)c2ccccc2)n(nc1-c1cccs1)-c1ccccc1 |c:16| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50601442 (CHEMBL5173625) Show SMILES CCN(CC)CCN1Cc2[nH]c(\C=C3/C(=O)Nc4ccc(Br)cc34)c(C)c2C1=O Show InChI	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	179	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM50601443 (CHEMBL5206146) Show SMILES COc1ccc2NC(=O)\C(=N\Nc3nnc4SCC(=Nn34)c3ccccc3)c2c1 |c:18| Show InChI	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	371	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50185000 (CHEMBL3823844 | US10351548, Compound SA16) Show SMILES Fc1ccc(Cn2cccc(C(=O)N[C@@H](C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c3ccccc3)c2=O)cc1F |r| Show InChI InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b25-15-/t29-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	416	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50601443 (CHEMBL5206146) Show SMILES COc1ccc2NC(=O)\C(=N\Nc3nnc4SCC(=Nn34)c3ccccc3)c2c1 |c:18| Show InChI	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	435	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50601447 (CHEMBL5196783) Show SMILES CCCn1cc(\C=N\N=C2/C(=O)Nc3ccc(C)cc23)c2ccccc12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PAK 4 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	569	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Hepatocyte growth factor receptor (Homo sapiens (Human))	BDBM50601443 (CHEMBL5206146) Show SMILES COc1ccc2NC(=O)\C(=N\Nc3nnc4SCC(=Nn34)c3ccccc3)c2c1 |c:18| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	654	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50601447 (CHEMBL5196783) Show SMILES CCCn1cc(\C=N\N=C2/C(=O)Nc3ccc(C)cc23)c2ccccc12 Show InChI	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	850	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4 (Homo sapiens (Human))	BDBM50601446 (CHEMBL5170178) Show SMILES Cc1ccc2NC(=O)\C(=N/NC(=O)c3cc4ccccc4[nH]3)c2c1 Show InChI	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	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50601450 (CHEMBL5178027) Show SMILES Fc1ccc(\C=C\C(=O)\C=C2/C(=O)Nc3ccccc23)cc1 Show InChI	PDB MMDB 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									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50499153 (CHEMBL3091673) Show SMILES COc1cc2CCN(CC(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)Cc2cc1OC Show InChI InChI=1S/C25H25N5O4/c1-33-22-7-15-5-6-30(12-16(15)8-23(22)34-2)13-24(31)28-17-3-4-21-19(9-17)20(25(32)29-21)10-18-11-26-14-27-18/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/b20-10-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PAK 4 (Homo sapiens (Human))	BDBM101618 (US8530652, 114) Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1 Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113334 BindingDB Entry DOI: 10.7270/Q21Z48GP
					More data for this Ligand-Target Pair				3D Structure (crystal)