Compile Data Set for Download or QSAR

Found 1861 hits with Last Name = 'fiore' and Initial = 'f'   

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
NAD-dependent protein deacylase sirtuin-5, mitochondrial (Homo sapiens (Human))	BDBM50598638 (CHEMBL5199270) Show SMILES Fc1cccc(c1)S(=O)(=O)N[C@@H](CCCCNC(=S)NCCc1nnn[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00687 BindingDB Entry DOI: 10.7270/Q2125XQ3
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442068 (CHEMBL2441057) Show SMILES Fc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C24H24FN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442068 (CHEMBL2441057) Show SMILES Fc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C24H24FN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-5, mitochondrial (Homo sapiens (Human))	BDBM50540057 (CHEMBL4636862) Show SMILES OC(=O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1 |r| Show InChI InChI=1S/C31H39FN6O6S2/c32-21-7-5-10-23(18-21)46(43,44)38-26(13-3-4-15-33-31(45)34-16-14-28(39)40)29(41)37-27(30(42)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,38H,3-4,6,8-9,13-17H2,(H,36,42)(H,37,41)(H,39,40)(H2,33,34,45)/t26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00687 BindingDB Entry DOI: 10.7270/Q2125XQ3
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM158154 (US10081622, Compound 11 | US10370379, Entrectinib ...) Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1 Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of recombinant ALK (unknown origin)				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair				3D Structure (crystal)
NAD-dependent protein deacylase sirtuin-5, mitochondrial (Homo sapiens (Human))	BDBM50598639 (CHEMBL5209031) Show SMILES Fc1cccc(c1)S(=O)(=O)N[C@@H](CCCCNC(=S)NCCc1noc(=O)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00687 BindingDB Entry DOI: 10.7270/Q2125XQ3
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50353128 (CHEMBL1231795) Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1 Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
NAD-dependent protein deacylase sirtuin-5, mitochondrial (Homo sapiens (Human))	BDBM50598635 (CHEMBL5172115) Show SMILES CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)CCCC(O)=O)NC(=O)OCc1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00687 BindingDB Entry DOI: 10.7270/Q2125XQ3
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442069 (CHEMBL2441037) Show SMILES COc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1OC Show InChI InChI=1S/C26H29N3O4/c1-31-24-7-6-19(16-25(24)32-2)18-33-23-5-3-4-21(17-23)28-26(30)20-10-14-29(15-11-20)22-8-12-27-13-9-22/h3-9,12-13,16-17,20H,10-11,14-15,18H2,1-2H3,(H,28,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50262048 (CHEMBL3134377) Show SMILES Cc1ccc(cc1)-c1ncc(OC[C@@H]2CCNC2)cc1-c1ccc(cc1)C#N |r| Show InChI InChI=1S/C24H23N3O/c1-17-2-6-21(7-3-17)24-23(20-8-4-18(13-25)5-9-20)12-22(15-27-24)28-16-19-10-11-26-14-19/h2-9,12,15,19,26H,10-11,14,16H2,1H3/t19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-5, mitochondrial (Homo sapiens (Human))	BDBM50598634 (CHEMBL5188575) Show SMILES CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCC(O)=O)NC(=O)OCc1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00687 BindingDB Entry DOI: 10.7270/Q2125XQ3
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442073 (CHEMBL2441035) Show SMILES O=C(Nc1cccc(OCc2ccc3OCOc3c2)c1)C1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C25H25N3O4/c29-25(19-8-12-28(13-9-19)21-6-10-26-11-7-21)27-20-2-1-3-22(15-20)30-16-18-4-5-23-24(14-18)32-17-31-23/h1-7,10-11,14-15,19H,8-9,12-13,16-17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442070 (CHEMBL2441054) Show SMILES Fc1cc(F)cc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C24H23F2N3O2/c25-19-12-17(13-20(26)14-19)16-31-23-3-1-2-21(15-23)28-24(30)18-6-10-29(11-7-18)22-4-8-27-9-5-22/h1-5,8-9,12-15,18H,6-7,10-11,16H2,(H,28,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442071 (CHEMBL2441055) Show SMILES Fc1ccccc1COc1cccc(NC(=O)C2CCN(CC2)c2ccncc2)c1 Show InChI InChI=1S/C24H24FN3O2/c25-23-7-2-1-4-19(23)17-30-22-6-3-5-20(16-22)27-24(29)18-10-14-28(15-11-18)21-8-12-26-13-9-21/h1-9,12-13,16,18H,10-11,14-15,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442074 (CHEMBL2441036) Show SMILES COc1cc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc(OC)c1 Show InChI InChI=1S/C26H29N3O4/c1-31-24-14-19(15-25(17-24)32-2)18-33-23-5-3-4-21(16-23)28-26(30)20-8-12-29(13-9-20)22-6-10-27-11-7-22/h3-7,10-11,14-17,20H,8-9,12-13,18H2,1-2H3,(H,28,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594106 (CHEMBL5202637) Show SMILES COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	108	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442075 (CHEMBL2441047) Show SMILES CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C25H27N3O4S/c1-33(30,31)24-7-5-19(6-8-24)18-32-23-4-2-3-21(17-23)27-25(29)20-11-15-28(16-12-20)22-9-13-26-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50442079 (CHEMBL2441033) Show SMILES Fc1ccc(CCOc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C25H26FN3O2/c26-21-6-4-19(5-7-21)12-17-31-24-3-1-2-22(18-24)28-25(30)20-10-15-29(16-11-20)23-8-13-27-14-9-23/h1-9,13-14,18,20H,10-12,15-17H2,(H,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	133	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594086 (CHEMBL5170197) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(cc4)-c4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	146	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594083 (CHEMBL5179091) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	149	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594098 (CHEMBL5198334) Show SMILES COc1cc2nc(NCCCN(C)CC#C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	153	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442093 (CHEMBL2441053) Show SMILES Clc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C24H24ClN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594085 (CHEMBL5178765) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
REST corepressor 1 (Homo sapiens (Human))	BDBM50594101 (CHEMBL5175171) Show SMILES COc1cc2nc(NCCCN3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594099 (CHEMBL5186174) Show SMILES CCN(CC)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	175	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594100 (CHEMBL5181017) Show SMILES COc1cc2nc(NCCCN3CCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	183	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594090 (CHEMBL5205888) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)C(=O)OC(C)(C)C)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	205	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442072 (CHEMBL2441058) Show SMILES Fc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C24H24FN3O2/c25-20-6-4-18(5-7-20)17-30-23-3-1-2-21(16-23)27-24(29)19-10-14-28(15-11-19)22-8-12-26-13-9-22/h1-9,12-13,16,19H,10-11,14-15,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	211	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50594084 (CHEMBL5204694) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	212	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442094 (CHEMBL2441052) Show SMILES Clc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C24H24ClN3O2/c25-20-6-4-18(5-7-20)17-30-23-3-1-2-21(16-23)27-24(29)19-10-14-28(15-11-19)22-8-12-26-13-9-22/h1-9,12-13,16,19H,10-11,14-15,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
REST corepressor 1 (Homo sapiens (Human))	BDBM50507295 (CHEMBL1232432) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI InChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
REST corepressor 1 (Homo sapiens (Human))	BDBM50594087 (CHEMBL5189687) Show SMILES COc1cc2nc(NCCCN(C)C)nc(N(C)C3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	569	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50442069 (CHEMBL2441037) Show SMILES COc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1OC Show InChI InChI=1S/C26H29N3O4/c1-31-24-7-6-19(16-25(24)32-2)18-33-23-5-3-4-21(17-23)28-26(30)20-10-14-29(15-11-20)22-8-12-27-13-9-22/h3-9,12-13,16-17,20H,10-11,14-15,18H2,1-2H3,(H,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	606	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50507295 (CHEMBL1232432) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI InChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594083 (CHEMBL5179091) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50442078 (CHEMBL2441030) Show SMILES Fc1ccc(OCc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C24H24FN3O2/c25-20-4-6-23(7-5-20)30-17-18-2-1-3-21(16-18)27-24(29)19-10-14-28(15-11-19)22-8-12-26-13-9-22/h1-9,12-13,16,19H,10-11,14-15,17H2,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	774	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50442072 (CHEMBL2441058) Show SMILES Fc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C24H24FN3O2/c25-20-6-4-18(5-7-20)17-30-23-3-1-2-21(16-23)27-24(29)19-10-14-28(15-11-19)22-8-12-26-13-9-22/h1-9,12-13,16,19H,10-11,14-15,17H2,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442081 (CHEMBL2441039) Show SMILES COc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C25H27N3O3/c1-30-23-6-2-4-19(16-23)18-31-24-7-3-5-21(17-24)27-25(29)20-10-14-28(15-11-20)22-8-12-26-13-9-22/h2-9,12-13,16-17,20H,10-11,14-15,18H2,1H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594086 (CHEMBL5170197) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(cc4)-c4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442080 (CHEMBL2441040) Show SMILES COc1ccccc1COc1cccc(NC(=O)C2CCN(CC2)c2ccncc2)c1 Show InChI InChI=1S/C25H27N3O3/c1-30-24-8-3-2-5-20(24)18-31-23-7-4-6-21(17-23)27-25(29)19-11-15-28(16-12-19)22-9-13-26-14-10-22/h2-10,13-14,17,19H,11-12,15-16,18H2,1H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6 (Homo sapiens (Human))	BDBM50005711 (CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...) Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem	PDB	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at adrenergic Alpha-1D receptor in rat aorta				Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Bos taurus (Bovine))	BDBM50442092 (CHEMBL2441051) Show SMILES Brc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C24H24BrN3O2/c25-20-6-4-18(5-7-20)17-30-23-3-1-2-21(16-23)27-24(29)19-10-14-28(15-11-19)22-8-12-26-13-9-22/h1-9,12-13,16,19H,10-11,14-15,17H2,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442082 (CHEMBL2441038) Show SMILES COc1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C25H27N3O3/c1-30-23-7-5-19(6-8-23)18-31-24-4-2-3-21(17-24)27-25(29)20-11-15-28(16-12-20)22-9-13-26-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50442065 (CHEMBL2441032) Show SMILES Fc1cccc(CCOc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C25H26FN3O2/c26-21-4-1-3-19(17-21)11-16-31-24-6-2-5-22(18-24)28-25(30)20-9-14-29(15-10-20)23-7-12-27-13-8-23/h1-8,12-13,17-18,20H,9-11,14-16H2,(H,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.14E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594108 (CHEMBL5175660) Show SMILES COc1cc2nc(NCCCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.79E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594085 (CHEMBL5178765) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.93E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594084 (CHEMBL5204694) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594082 (CHEMBL5197685) Show SMILES COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.13E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2 (Homo sapiens (Human))	BDBM50594101 (CHEMBL5175171) Show SMILES COc1cc2nc(NCCCN3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114410 BindingDB Entry DOI: 10.7270/Q2C53QW7
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50442086 (CHEMBL2441044) Show SMILES FC(F)(F)c1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1 Show InChI InChI=1S/C25H24F3N3O2/c26-25(27,28)20-6-4-18(5-7-20)17-33-23-3-1-2-21(16-23)30-24(32)19-10-14-31(15-11-19)22-8-12-29-13-9-22/h1-9,12-13,16,19H,10-11,14-15,17H2,(H,30,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "Aldo Moro" Curated by ChEMBL					Assay Description Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay				J Med Chem 56: 8696-711 (2013) Article DOI: 10.1021/jm401169a BindingDB Entry DOI: 10.7270/Q2SN0BDT
					More data for this Ligand-Target Pair

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