Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'teitz' and Initial = 't'   

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
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	DrugBank PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50103642 (4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...) Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368878 (CHEMBL456963) Show SMILES Fc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCC1 Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368899 (CHEMBL457177) Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(32.02,-49.35,;31.25,-48.02,;29.71,-48.03,;28.93,-46.7,;29.69,-45.37,;31.23,-45.35,;32.01,-46.68,;28.91,-44.04,;27.37,-44.06,;26.59,-42.73,;26.61,-45.4,;27.53,-46.65,;26.63,-47.91,;25.15,-47.44,;25.14,-45.89,;23.89,-44.99,;22.35,-44.98,;21.58,-43.65,;21.57,-46.31,;22.34,-47.64,;23.88,-47.64,;21.57,-48.97,;20.02,-48.97,;19.26,-47.63,;20.03,-46.3,;19.27,-44.96,)| Show InChI InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368881 (CHEMBL510578) Show SMILES Fc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NCC1CC1 Show InChI InChI=1S/C15H14F2N4O2/c16-9-2-1-3-10(17)12(9)14(22)20-11-7-19-21-13(11)15(23)18-6-8-4-5-8/h1-3,7-8H,4-6H2,(H,18,23)(H,19,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368879 (CHEMBL497306) Show SMILES COc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C17H20FN5O3/c1-26-13-4-2-3-11(18)14(13)16(24)22-12-9-20-23-15(12)17(25)21-10-5-7-19-8-6-10/h2-4,9-10,19H,5-8H2,1H3,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	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 Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM8610 (1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...) Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins in presence of NADPH				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368876 (CHEMBL507167) Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(46.13,-48.47,;45.35,-47.14,;43.81,-47.15,;43.04,-45.82,;43.8,-44.49,;45.33,-44.47,;46.11,-45.8,;43.02,-43.17,;41.48,-43.18,;40.69,-41.85,;40.72,-44.52,;41.64,-45.77,;40.73,-47.03,;39.26,-46.56,;39.25,-45.01,;38,-44.11,;36.45,-44.1,;35.69,-42.77,;35.68,-45.44,;36.44,-46.76,;37.98,-46.76,;35.68,-48.09,;34.13,-48.09,;33.36,-46.75,;34.14,-45.42,;33.38,-44.08,)| Show InChI InChI=1S/C17H19F2N5O2/c18-11-2-1-3-12(19)14(11)16(25)23-13-8-21-24-15(13)17(26)22-10-6-4-9(20)5-7-10/h1-3,8-10H,4-7,20H2,(H,21,24)(H,22,26)(H,23,25)/t9-,10-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368900 (CHEMBL1187319) Show SMILES Fc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CCCNC1 |r| Show InChI InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50113281 (AT-7519) Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517400 (CHEMBL4525390) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C(N)=O)CC2)nc2CCCCc12)C#N Show InChI InChI=1S/C30H34N6O2/c1-19-15-22(17-31)16-20(2)27(19)38-29-25-5-3-4-6-26(25)34-30(35-29)33-24-11-13-36(14-12-24)18-21-7-9-23(10-8-21)28(32)37/h7-10,15-16,24H,3-6,11-14,18H2,1-2H3,(H2,32,37)(H,33,34,35)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517387 (CHEMBL4514678) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C(N)=O)CC2)nc2COCc12)C#N Show InChI InChI=1S/C28H30N6O3/c1-17-11-20(13-29)12-18(2)25(17)37-27-23-15-36-16-24(23)32-28(33-27)31-22-7-9-34(10-8-22)14-19-3-5-21(6-4-19)26(30)35/h3-6,11-12,22H,7-10,14-16H2,1-2H3,(H2,30,35)(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517395 (CHEMBL4570398) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2COCc12)C#N Show InChI InChI=1S/C26H28N6O2/c1-17-11-20(13-27)12-18(2)24(17)34-25-22-15-33-16-23(22)30-26(31-25)29-21-5-9-32(10-6-21)14-19-3-7-28-8-4-19/h3-4,7-8,11-12,21H,5-6,9-10,14-16H2,1-2H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517407 (CHEMBL4594064) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C(N)=O)CC2)nc2CCSc12)C#N Show InChI InChI=1S/C28H30N6O2S/c1-17-13-20(15-29)14-18(2)24(17)36-27-25-23(9-12-37-25)32-28(33-27)31-22-7-10-34(11-8-22)16-19-3-5-21(6-4-19)26(30)35/h3-6,13-14,22H,7-12,16H2,1-2H3,(H2,30,35)(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517388 (CHEMBL4454996) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2CCCCc12)C#N Show InChI InChI=1S/C28H32N6O/c1-19-15-22(17-29)16-20(2)26(19)35-27-24-5-3-4-6-25(24)32-28(33-27)31-23-9-13-34(14-10-23)18-21-7-11-30-12-8-21/h7-8,11-12,15-16,23H,3-6,9-10,13-14,18H2,1-2H3,(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517410 (CHEMBL4464437) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C(N)=O)CC2)nc2CCCc12)C#N Show InChI InChI=1S/C29H32N6O2/c1-18-14-21(16-30)15-19(2)26(18)37-28-24-4-3-5-25(24)33-29(34-28)32-23-10-12-35(13-11-23)17-20-6-8-22(9-7-20)27(31)36/h6-9,14-15,23H,3-5,10-13,17H2,1-2H3,(H2,31,36)(H,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517397 (CHEMBL4563462) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2CCCc12)C#N Show InChI InChI=1S/C27H30N6O/c1-18-14-21(16-28)15-19(2)25(18)34-26-23-4-3-5-24(23)31-27(32-26)30-22-8-12-33(13-9-22)17-20-6-10-29-11-7-20/h6-7,10-11,14-15,22H,3-5,8-9,12-13,17H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517389 (CHEMBL4474372) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2CCSc12)C#N Show InChI InChI=1S/C27H30N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,13-14,21H,7-12,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517409 (CHEMBL4557661) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2COCc12)C#N Show InChI InChI=1S/C28H31N5O4S/c1-18-12-21(14-29)13-19(2)26(18)37-27-24-16-36-17-25(24)31-28(32-27)30-22-8-10-33(11-9-22)15-20-4-6-23(7-5-20)38(3,34)35/h4-7,12-13,22H,8-11,15-17H2,1-3H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517411 (CHEMBL4451654) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2CCCCc12)C#N Show InChI InChI=1S/C29H34N6O3S/c1-19-15-22(17-30)16-20(2)27(19)38-28-25-5-3-4-6-26(25)33-29(34-28)32-23-11-13-35(14-12-23)18-21-7-9-24(10-8-21)39(31,36)37/h7-10,15-16,23H,3-6,11-14,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50017376 ((+/-)1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylm...) Show SMILES CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual patch clamp assay				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517401 (CHEMBL4577248) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2CCCCc12)C#N Show InChI InChI=1S/C30H35N5O3S/c1-20-16-23(18-31)17-21(2)28(20)38-29-26-6-4-5-7-27(26)33-30(34-29)32-24-12-14-35(15-13-24)19-22-8-10-25(11-9-22)39(3,36)37/h8-11,16-17,24H,4-7,12-15,19H2,1-3H3,(H,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368874 (CHEMBL463579) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)C2CCCCC2)cc1 Show InChI InChI=1S/C17H19FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,19,22)(H,20,24)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517385 (CHEMBL4570178) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2CSCc12)C#N Show InChI InChI=1S/C28H31N5O3S2/c1-18-12-21(14-29)13-19(2)26(18)36-27-24-16-37-17-25(24)31-28(32-27)30-22-8-10-33(11-9-22)15-20-4-6-23(7-5-20)38(3,34)35/h4-7,12-13,22H,8-11,15-17H2,1-3H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517406 (CHEMBL4561250) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2CCCc12)C#N Show InChI InChI=1S/C28H32N6O3S/c1-18-14-21(16-29)15-19(2)26(18)37-27-24-4-3-5-25(24)32-28(33-27)31-22-10-12-34(13-11-22)17-20-6-8-23(9-7-20)38(30,35)36/h6-9,14-15,22H,3-5,10-13,17H2,1-2H3,(H2,30,35,36)(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517386 (CHEMBL4563214) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C(N)=O)CC2)nc2COCc12)C#N Show InChI InChI=1S/C28H30N6O3/c1-17-10-20(13-29)11-18(2)25(17)37-27-23-15-36-16-24(23)32-28(33-27)31-22-6-8-34(9-7-22)14-19-4-3-5-21(12-19)26(30)35/h3-5,10-12,22H,6-9,14-16H2,1-2H3,(H2,30,35)(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517396 (CHEMBL4586013) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)[N+]([O-])=O)CC2)nc2COCc12)C#N Show InChI InChI=1S/C27H28N6O4/c1-17-11-20(13-28)12-18(2)25(17)37-26-23-15-36-16-24(23)30-27(31-26)29-21-7-9-32(10-8-21)14-19-3-5-22(6-4-19)33(34)35/h3-6,11-12,21H,7-10,14-16H2,1-2H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517391 (CHEMBL4533242) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C(N)=O)CC2)nc2CCSc12)C#N Show InChI InChI=1S/C28H30N6O2S/c1-17-12-20(15-29)13-18(2)24(17)36-27-25-23(8-11-37-25)32-28(33-27)31-22-6-9-34(10-7-22)16-19-4-3-5-21(14-19)26(30)35/h3-5,12-14,22H,6-11,16H2,1-2H3,(H2,30,35)(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517413 (CHEMBL4553824) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)[N+]([O-])=O)CC2)nc2CCCCc12)C#N Show InChI InChI=1S/C29H32N6O3/c1-19-15-22(17-30)16-20(2)27(19)38-28-25-5-3-4-6-26(25)32-29(33-28)31-23-11-13-34(14-12-23)18-21-7-9-24(10-8-21)35(36)37/h7-10,15-16,23H,3-6,11-14,18H2,1-2H3,(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517412 (CHEMBL4545315) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C(N)=O)CC2)nc2CCCCc12)C#N Show InChI InChI=1S/C30H34N6O2/c1-19-14-22(17-31)15-20(2)27(19)38-29-25-8-3-4-9-26(25)34-30(35-29)33-24-10-12-36(13-11-24)18-21-6-5-7-23(16-21)28(32)37/h5-7,14-16,24H,3-4,8-13,18H2,1-2H3,(H2,32,37)(H,33,34,35)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517403 (CHEMBL4437991) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2COCc12)C#N Show InChI InChI=1S/C27H30N6O4S/c1-17-11-20(13-28)12-18(2)25(17)37-26-23-15-36-16-24(23)31-27(32-26)30-21-7-9-33(10-8-21)14-19-3-5-22(6-4-19)38(29,34)35/h3-6,11-12,21H,7-10,14-16H2,1-2H3,(H2,29,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368902 (CHEMBL497477) Show SMILES Fc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17ClFN5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517390 (CHEMBL4570889) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2CCSc12)C#N Show InChI InChI=1S/C26H28N6OS/c1-17-13-20(15-27)14-18(2)23(17)33-25-24-22(7-12-34-24)30-26(31-25)29-21-5-10-32(11-6-21)16-19-3-8-28-9-4-19/h3-4,8-9,13-14,21H,5-7,10-12,16H2,1-2H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517393 (CHEMBL4469840) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(N)cc3)CC2)nc2CSCc12)C#N Show InChI InChI=1S/C27H30N6OS/c1-17-11-20(13-28)12-18(2)25(17)34-26-23-15-35-16-24(23)31-27(32-26)30-22-7-9-33(10-8-22)14-19-3-5-21(29)6-4-19/h3-6,11-12,22H,7-10,14-16,29H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517408 (CHEMBL4546225) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)[N+]([O-])=O)CC2)nc2CSCc12)C#N Show InChI InChI=1S/C27H28N6O3S/c1-17-11-20(13-28)12-18(2)25(17)36-26-23-15-37-16-24(23)30-27(31-26)29-21-7-9-32(10-8-21)14-19-3-5-22(6-4-19)33(34)35/h3-6,11-12,21H,7-10,14-16H2,1-2H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	129	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517405 (CHEMBL4553083) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2CCSc12)C#N Show InChI InChI=1S/C28H31N5O3S2/c1-18-14-21(16-29)15-19(2)25(18)36-27-26-24(10-13-37-26)31-28(32-27)30-22-8-11-33(12-9-22)17-20-4-6-23(7-5-20)38(3,34)35/h4-7,14-15,22H,8-13,17H2,1-3H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50113349 (CHEMBL457388) Show SMILES Fc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517394 (CHEMBL4445956) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC2)nc2CSCc12)C#N Show InChI InChI=1S/C28H32N6O3S2/c1-18-12-21(14-29)13-19(2)26(18)37-27-24-16-38-17-25(24)31-28(32-27)30-22-8-10-34(11-9-22)15-20-4-6-23(7-5-20)33-39(3,35)36/h4-7,12-13,22,33H,8-11,15-17H2,1-3H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368897 (CHEMBL463580) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins in presence of NADPH				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517404 (CHEMBL4464124) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2CCCc12)C#N Show InChI InChI=1S/C29H33N5O3S/c1-19-15-22(17-30)16-20(2)27(19)37-28-25-5-4-6-26(25)32-29(33-28)31-23-11-13-34(14-12-23)18-21-7-9-24(10-8-21)38(3,35)36/h7-10,15-16,23H,4-6,11-14,18H2,1-3H3,(H,31,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	157	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517402 (CHEMBL4526807) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)[N+]([O-])=O)CC2)nc2CCSc12)C#N Show InChI InChI=1S/C27H28N6O3S/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)30-27(31-26)29-21-7-10-32(11-8-21)16-19-3-5-22(6-4-19)33(34)35/h3-6,13-14,21H,7-12,16H2,1-2H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	175	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	194	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins in presence of NADPH				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517398 (CHEMBL4442432) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)[N+]([O-])=O)CC2)nc2CCCc12)C#N Show InChI InChI=1S/C28H30N6O3/c1-18-14-21(16-29)15-19(2)26(18)37-27-24-4-3-5-25(24)31-28(32-27)30-22-10-12-33(13-11-22)17-20-6-8-23(9-7-20)34(35)36/h6-9,14-15,22H,3-5,10-13,17H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	241	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517399 (CHEMBL4436487) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C(N)=O)CC2)nc2CCCc12)C#N Show InChI InChI=1S/C29H32N6O2/c1-18-13-21(16-30)14-19(2)26(18)37-28-24-7-4-8-25(24)33-29(34-28)32-23-9-11-35(12-10-23)17-20-5-3-6-22(15-20)27(31)36/h3,5-6,13-15,23H,4,7-12,17H2,1-2H3,(H2,31,36)(H,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	241	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50207551 (CHEMBL3977345) Show SMILES CC[C@]1(NC(=O)N(Cc2ccccc2)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C18H18N2O2/c1-2-18(15-11-7-4-8-12-15)16(21)20(17(22)19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,22)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	256	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 10 mins in presence of NADPH				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50517392 (CHEMBL4584556) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2CSCc12)C#N Show InChI InChI=1S/C27H30N6O3S2/c1-17-11-20(13-28)12-18(2)25(17)36-26-23-15-37-16-24(23)31-27(32-26)30-21-7-9-33(10-8-21)14-19-3-5-22(6-4-19)38(29,34)35/h3-6,11-12,21H,7-10,14-16H2,1-2H3,(H2,29,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50090677 (4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...) Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1 Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 10 mins in presence of NADPH				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50368905 (CHEMBL448316) Show SMILES Fc1cc(F)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCNCC2)c(F)c1 Show InChI InChI=1S/C16H16F3N5O2/c17-8-5-10(18)13(11(19)6-8)15(25)23-12-7-21-24-14(12)16(26)22-9-1-3-20-4-2-9/h5-7,9,20H,1-4H2,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50517387 (CHEMBL4514678) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C(N)=O)CC2)nc2COCc12)C#N Show InChI InChI=1S/C28H30N6O3/c1-17-11-20(13-29)12-18(2)25(17)37-27-23-15-36-16-24(23)32-28(33-27)31-22-7-9-34(10-8-22)14-19-3-5-21(6-4-19)26(30)35/h3-6,11-12,22H,7-10,14-16H2,1-2H3,(H2,30,35)(H,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual patch clamp assay				J Med Chem 62: 1484-1501 (2019) Article DOI: 10.1021/acs.jmedchem.8b01656 BindingDB Entry DOI: 10.7270/Q29P351Z
					More data for this Ligand-Target Pair

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