Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'lee' and Initial = 'cj'   

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
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50493081 (CHEMBL2420205) Show SMILES C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO)c1c[nH]nn1 |r| Show InChI InChI=1S/C23H20N6O4/c1-23(32,19-14-25-29-27-19)20(22(31)28-33)26-21(30)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(24)13-9-16/h6-14,20,32-33H,24H2,1H3,(H,26,30)(H,28,31)(H,25,27,29)/t20-,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC enzyme using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetyl glucosamine and [gamma-32P] UDP-3-O-[(R)-3-hydroxymyristoy...				J Med Chem 56: 6954-6966 (2013) Article DOI: 10.1021/jm4007774 BindingDB Entry DOI: 10.7270/Q28K7D11
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50493080 (CHEMBL2420203) Show SMILES C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO)c1ccc(O)cc1 |r| Show InChI InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC enzyme using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetyl glucosamine and [gamma-32P] UDP-3-O-[(R)-3-hydroxymyristoy...				J Med Chem 56: 6954-6966 (2013) Article DOI: 10.1021/jm4007774 BindingDB Entry DOI: 10.7270/Q28K7D11
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50483252 (CHEMBL1643369) Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO |r| Show InChI InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jilin University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem 19: 852-60 (2011) Article DOI: 10.1016/j.bmc.2010.12.017 BindingDB Entry DOI: 10.7270/Q2DV1NQM
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50483252 (CHEMBL1643369) Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO |r| Show InChI InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jilin University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem 19: 852-60 (2011) Article DOI: 10.1016/j.bmc.2010.12.017 BindingDB Entry DOI: 10.7270/Q2DV1NQM
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50200120 (CHEMBL260091 | CHIR-090 | US10875832, Compound ChI...) Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO |r| Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC enzyme				J Med Chem 56: 6954-6966 (2013) Article DOI: 10.1021/jm4007774 BindingDB Entry DOI: 10.7270/Q28K7D11
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM92267 (CS257) Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jilin University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem 19: 852-60 (2011) Article DOI: 10.1016/j.bmc.2010.12.017 BindingDB Entry DOI: 10.7270/Q2DV1NQM
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM92267 (CS257) Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jilin University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem 19: 852-60 (2011) Article DOI: 10.1016/j.bmc.2010.12.017 BindingDB Entry DOI: 10.7270/Q2DV1NQM
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50074960 ((R)-2-(3,4-Dimethoxy-5-propyl-phenyl)-4,5-dihydro-...) Show SMILES CCCc1cc(cc(OC)c1OC)C1=N[C@H](CO1)C(=O)NO |t:14| Show InChI InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC enzyme				J Med Chem 56: 6954-6966 (2013) Article DOI: 10.1021/jm4007774 BindingDB Entry DOI: 10.7270/Q28K7D11
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM15579 (CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...) Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r| Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247630 (CHEMBL4068500) Show SMILES Cc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C25H44N10/c1-20-17-24(31-22-9-14-27-15-10-22)32-25(30-20)29-18-23-19-35(34-33-23)16-6-12-26-11-5-13-28-21-7-3-2-4-8-21/h17,19,21-22,26-28H,2-16,18H2,1H3,(H2,29,30,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247631 (CHEMBL4060426) Show SMILES Cc1cc(NC2CCN(CCC(N)=O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C28H49N11O/c1-22-19-27(34-24-9-16-38(17-10-24)18-11-26(29)40)35-28(33-22)32-20-25-21-39(37-36-25)15-6-13-30-12-5-14-31-23-7-3-2-4-8-23/h19,21,23-24,30-31H,2-18,20H2,1H3,(H2,29,40)(H2,32,33,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50493222 (CHEMBL2418211) Show SMILES Fc1ccc(cc1)-c1nc2ccc(nc2s1)N1CCCCC1 Show InChI InChI=1S/C17H16FN3S/c18-13-6-4-12(5-7-13)16-19-14-8-9-15(20-17(14)22-16)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247595 (CHEMBL4064397) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CCNCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C30H51N11O3/c1-23-19-27(36-25-10-17-40(18-11-25)28(42)9-15-32-21-29(43)44)37-30(35-23)34-20-26-22-41(39-38-26)16-6-13-31-12-5-14-33-24-7-3-2-4-8-24/h19,22,24-25,31-33H,2-18,20-21H2,1H3,(H,43,44)(H2,34,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247610 (CHEMBL4070263) Show SMILES C(CNCCCn1cc(CNc2nccc(NC3CCNCC3)n2)nn1)CNC1CCCCC1 Show InChI InChI=1S/C24H42N10/c1-2-6-20(7-3-1)27-13-4-11-25-12-5-17-34-19-22(32-33-34)18-29-24-28-16-10-23(31-24)30-21-8-14-26-15-9-21/h10,16,19-21,25-27H,1-9,11-15,17-18H2,(H2,28,29,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247609 (CHEMBL4091201) Show SMILES CCc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C26H46N10/c1-2-21-18-25(31-23-10-15-28-16-11-23)33-26(32-21)30-19-24-20-36(35-34-24)17-7-13-27-12-6-14-29-22-8-4-3-5-9-22/h18,20,22-23,27-29H,2-17,19H2,1H3,(H2,30,31,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247621 (CHEMBL4078499) Show SMILES CCCN1CCC(CC1)Nc1cc(C)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C28H50N10/c1-3-16-37-18-11-25(12-19-37)33-27-20-23(2)32-28(34-27)31-21-26-22-38(36-35-26)17-8-14-29-13-7-15-30-24-9-5-4-6-10-24/h20,22,24-25,29-30H,3-19,21H2,1-2H3,(H2,31,32,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247601 (CHEMBL4075454) Show SMILES CC(C)c1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C27H48N10/c1-21(2)25-18-26(32-23-10-15-29-16-11-23)34-27(33-25)31-19-24-20-37(36-35-24)17-7-13-28-12-6-14-30-22-8-4-3-5-9-22/h18,20-23,28-30H,3-17,19H2,1-2H3,(H2,31,32,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247617 (CHEMBL4090175) Show SMILES Cc1cc(NC2CCN(CCCCCC(O)=O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C31H54N10O2/c1-25-22-29(36-27-13-20-40(21-14-27)18-7-3-6-12-30(42)43)37-31(35-25)34-23-28-24-41(39-38-28)19-9-16-32-15-8-17-33-26-10-4-2-5-11-26/h22,24,26-27,32-33H,2-21,23H2,1H3,(H,42,43)(H2,34,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247623 (CHEMBL4098404) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CC[C@H](N)C(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 |r| Show InChI InChI=1S/C30H51N11O3/c1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23/h19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247626 (CHEMBL4068647) Show SMILES CCc1cc(NC2CCN(CC2)C(=O)CCNCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C31H53N11O3/c1-2-24-20-28(36-26-11-18-41(19-12-26)29(43)10-16-33-22-30(44)45)38-31(37-24)35-21-27-23-42(40-39-27)17-7-14-32-13-6-15-34-25-8-4-3-5-9-25/h20,23,25-26,32-34H,2-19,21-22H2,1H3,(H,44,45)(H2,35,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247627 (CHEMBL4089763) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CCNCCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C31H53N11O3/c1-24-21-28(37-26-11-19-41(20-12-26)29(43)9-16-33-17-10-30(44)45)38-31(36-24)35-22-27-23-42(40-39-27)18-6-14-32-13-5-15-34-25-7-3-2-4-8-25/h21,23,25-26,32-34H,2-20,22H2,1H3,(H,44,45)(H2,35,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247620 (CHEMBL4102780) Show SMILES Cc1cc(NC2CCN(CCC#N)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C28H47N11/c1-23-20-27(34-25-10-18-38(19-11-25)16-5-12-29)35-28(33-23)32-21-26-22-39(37-36-26)17-7-14-30-13-6-15-31-24-8-3-2-4-9-24/h20,22,24-25,30-31H,2-11,13-19,21H2,1H3,(H2,32,33,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247619 (CHEMBL4082328) Show SMILES Cc1cc(NC2CCN(CCC(O)=O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C28H48N10O2/c1-22-19-26(33-24-9-16-37(17-10-24)18-11-27(39)40)34-28(32-22)31-20-25-21-38(36-35-25)15-6-13-29-12-5-14-30-23-7-3-2-4-8-23/h19,21,23-24,29-30H,2-18,20H2,1H3,(H,39,40)(H2,31,32,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247594 (CHEMBL4104222) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CNCCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C30H51N11O3/c1-23-19-27(36-25-10-17-40(18-11-25)28(42)21-32-15-9-29(43)44)37-30(35-23)34-20-26-22-41(39-38-26)16-6-13-31-12-5-14-33-24-7-3-2-4-8-24/h19,22,24-25,31-33H,2-18,20-21H2,1H3,(H,43,44)(H2,34,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247593 (CHEMBL4079981) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CCCNCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C31H53N11O3/c1-24-20-28(37-26-11-18-41(19-12-26)29(43)10-5-13-33-22-30(44)45)38-31(36-24)35-21-27-23-42(40-39-27)17-7-15-32-14-6-16-34-25-8-3-2-4-9-25/h20,23,25-26,32-34H,2-19,21-22H2,1H3,(H,44,45)(H2,35,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247632 (CHEMBL4081892) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CCNCP(O)(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C29H52N11O4P/c1-23-19-27(35-25-10-17-39(18-11-25)28(41)9-15-31-22-45(42,43)44)36-29(34-23)33-20-26-21-40(38-37-26)16-6-13-30-12-5-14-32-24-7-3-2-4-8-24/h19,21,24-25,30-32H,2-18,20,22H2,1H3,(H2,42,43,44)(H2,33,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247618 (CHEMBL4069110) Show SMILES Cc1cc(NC2CCN(CCCCC(O)=O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C30H52N10O2/c1-24-21-28(35-26-12-19-39(20-13-26)17-6-5-11-29(41)42)36-30(34-24)33-22-27-23-40(38-37-27)18-8-15-31-14-7-16-32-25-9-3-2-4-10-25/h21,23,25-26,31-32H,2-20,22H2,1H3,(H,41,42)(H2,33,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM251807 (US9469653, 5-47) Show SMILES Brc1ccc(cc1)-c1nc2ccc(nc2o1)N1CCCCC1 Show InChI InChI=1S/C17H16BrN3O/c18-13-6-4-12(5-7-13)16-19-14-8-9-15(20-17(14)22-16)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY US Patent					Assay Description A stock solution was prepared using a human MAO-B enzyme (purchased from Aldrich) and a Amplex Red monoamine oxidase assay kit according to a prepara...				US Patent US9469653 (2016) BindingDB Entry DOI: 10.7270/Q2V9870D
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247633 (CHEMBL4079460) Show SMILES CN(C1CCN(CC1)C(=O)CCNCC(O)=O)c1cc(C)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C31H53N11O3/c1-24-20-28(40(2)27-11-18-41(19-12-27)29(43)10-16-33-22-30(44)45)37-31(36-24)35-21-26-23-42(39-38-26)17-7-14-32-13-6-15-34-25-8-4-3-5-9-25/h20,23,25,27,32-34H,3-19,21-22H2,1-2H3,(H,44,45)(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585229 ((E)-6-(4-((4-((6-chloro-2-methyl-2H-indazol-5-yl)i...) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCCCCC(=O)Nc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM582035 (Preparation of (2S,4R)-1-((S)-2-(2-(2-(2-(4-(((E)-...) Show SMILES Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCn2cc(Cn3c(=O)[nH]\c(=N/c4cc5cn(C)nc5cc4Cl)n(Cc4cc(F)c(F)cc4F)c3=O)nn2)C(C)(C)C)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q29W0K9F
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM582032 (Preparation of (2S,4R)-1-((S)-2-(7-(4-(((E)-4-(6-c...) Show SMILES Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCn2cc(Cn3c(=O)[nH]\c(=N/c4cc5cn(C)nc5cc4Cl)n(Cc4cc(F)c(F)cc4F)c3=O)nn2)C(C)(C)C)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q29W0K9F
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585233 ((E)-2-(2-(2-(4-((4-((6-chloro-2-methyl-2H-indazol-...) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCOCCOCC(=O)Nc5cccc6C(=O)N(Cc56)C5CCC(=O)NC5=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM582033 (Preparation of (2S,4R)-1-((S)-2-(8-(4-(((E)-4-(6-c...) Show SMILES Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCn2cc(Cn3c(=O)[nH]\c(=N/c4cc5cn(C)nc5cc4Cl)n(Cc4cc(F)c(F)cc4F)c3=O)nn2)C(C)(C)C)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q29W0K9F
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585228 ((E)-5-(4-((4-((6-chloro-2-methyl-2H-indazol-5-yl)i...) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585227 ((E)-4-(4-((4-((6-chloro-2-methyl-2H-indazol-5-yl)i...) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCCC(=O)Nc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585137 (US11530195, Compound 4) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCCCCC(=O)Nc5cccc6C(=O)N(Cc56)C5CCC(=O)NC5=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585101 ((E)-5-(4-((4-((6-chloro-2-methyl-2H-indazol-5-yl)i...) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6C(=O)N(Cc56)C5CCC(=O)NC5=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM582031 (Preparation of pyrrolidine-2-carboxamide of (2S,4R...) Show SMILES Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCn2cc(Cn3c(=O)[nH]\c(=N/c4cc5cn(C)nc5cc4Cl)n(Cc4cc(F)c(F)cc4F)c3=O)nn2)C(C)(C)C)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q29W0K9F
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM585236 ((E)-2-(2-(2-(4-((4-((6-chloro-2-methyl-2H-indazol-...) Show SMILES Cn1cc2cc(\N=c3/[nH]c(=O)n(Cc4cn(CCOCCOCC(=O)Nc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q2M61Q3P
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM582036 (Preparation of (2S,4R)-1-((S)-2-(tert-butyl)-14-(4...) Show SMILES Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCn2cc(Cn3c(=O)[nH]\c(=N/c4cc5cn(C)nc5cc4Cl)n(Cc4cc(F)c(F)cc4F)c3=O)nn2)C(C)(C)C)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibitory activity of the compounds against SARS-CoV-2 3CLpro was determined using fluorescence resonance energy transfer.10 μL of the comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q29W0K9F
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247622 (CHEMBL4059987) Show SMILES CCc1cc(NC2CCN(CC2)C(=O)CCNCCP(O)(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C31H56N11O4P/c1-2-25-22-29(36-27-11-19-41(20-12-27)30(43)10-16-33-17-21-47(44,45)46)38-31(37-25)35-23-28-24-42(40-39-28)18-7-14-32-13-6-15-34-26-8-4-3-5-9-26/h22,24,26-27,32-34H,2-21,23H2,1H3,(H2,44,45,46)(H2,35,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247624 (CHEMBL4071355) Show SMILES Cc1cc(NC2CCN(CC2)C(=O)CCCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 Show InChI InChI=1S/C30H50N10O3/c1-23-20-27(35-25-12-18-39(19-13-25)28(41)10-5-11-29(42)43)36-30(34-23)33-21-26-22-40(38-37-26)17-7-15-31-14-6-16-32-24-8-3-2-4-9-24/h20,22,24-25,31-32H,2-19,21H2,1H3,(H,42,43)(H2,33,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50493221 (CHEMBL2418212) Show SMILES Clc1ccccc1-c1nc2ccc(nc2s1)N1CCCCC1 Show InChI InChI=1S/C17H16ClN3S/c18-13-7-3-2-6-12(13)16-19-14-8-9-15(20-17(14)22-16)21-10-4-1-5-11-21/h2-3,6-9H,1,4-5,10-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	171	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50035696 (1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...) Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	213	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method				J Med Chem 61: 818-833 (2018) Article DOI: 10.1021/acs.jmedchem.7b01322 BindingDB Entry DOI: 10.7270/Q2KH0QRM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM251803 (US9469653, 5-39) Show SMILES Clc1ccccc1-c1nc2ccc(nc2o1)N1CCCCC1 Show InChI InChI=1S/C17H16ClN3O/c18-13-7-3-2-6-12(13)16-19-14-8-9-15(20-17(14)22-16)21-10-4-1-5-11-21/h2-3,6-9H,1,4-5,10-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	267	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM251806 (US9469653, 5-45) Show SMILES Fc1ccc(cc1)-c1nc2ccc(nc2o1)N1CCCCC1 Show InChI InChI=1S/C17H16FN3O/c18-13-6-4-12(5-7-13)16-19-14-8-9-15(20-17(14)22-16)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM251804 (US9469653, 5-40) Show SMILES Fc1cccc(c1)-c1nc2ccc(nc2o1)N1CCCCC1 Show InChI InChI=1S/C17H16FN3O/c18-13-6-4-5-12(11-13)16-19-14-7-8-15(20-17(14)22-16)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY US Patent					Assay Description A stock solution was prepared using a human MAO-B enzyme (purchased from Aldrich) and a Amplex Red monoamine oxidase assay kit according to a prepara...				US Patent US9469653 (2016) BindingDB Entry DOI: 10.7270/Q2V9870D
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM251804 (US9469653, 5-40) Show SMILES Fc1cccc(c1)-c1nc2ccc(nc2o1)N1CCCCC1 Show InChI InChI=1S/C17H16FN3O/c18-13-6-4-5-12(11-13)16-19-14-7-8-15(20-17(14)22-16)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	272	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM251805 (US9469653, 5-41) Show SMILES Clc1cccc(c1)-c1nc2ccc(nc2o1)N1CCCCC1 Show InChI InChI=1S/C17H16ClN3O/c18-13-6-4-5-12(11-13)16-19-14-7-8-15(20-17(14)22-16)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	335	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay				Bioorg Med Chem 21: 5480-7 (2013) Article DOI: 10.1016/j.bmc.2013.05.066 BindingDB Entry DOI: 10.7270/Q2QN69PN
					More data for this Ligand-Target Pair

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