Compile Data Set for Download or QSAR

Found 821 hits with Last Name = 'ma' and Initial = 'jn'   

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
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29100 (dibenzothiazepine, 12h) Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(F)c(Cl)c1 |c:19| Show InChI InChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	-54.8	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29098 (dibenzothiazepine, 12e) Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)cc1 |c:19| Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	-54.8	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29096 (dibenzothiazepine, 12b) Show SMILES Clc1cccc(CNC(=O)c2ccc3Sc4ccccc4C(=Nc3c2)N2CCCCC2)c1 |c:22| Show InChI InChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.320	-53.6	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM14774 (3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...) Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50427452 (CHEMBL2326941) Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29097 (dibenzothiazepine, 12c) Show SMILES FC1(F)CCN(CC1)C1=Nc2cc(ccc2Sc2ccccc12)C(=O)NCc1cccc(Cl)c1 |t:9| Show InChI InChI=1S/C26H22ClF2N3OS/c27-19-5-3-4-17(14-19)16-30-25(33)18-8-9-23-21(15-18)31-24(20-6-1-2-7-22(20)34-23)32-12-10-26(28,29)11-13-32/h1-9,14-15H,10-13,16H2,(H,30,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.790	-51.4	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29101 (dibenzothiazepine, 12j) Show SMILES CC(C)CNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)s1 |c:19| Show InChI InChI=1S/C22H19ClN2OS2/c1-13(2)12-24-22(26)14-7-8-18-16(11-14)25-21(19-9-10-20(23)28-19)15-5-3-4-6-17(15)27-18/h3-11,13H,12H2,1-2H3,(H,24,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	1.20	-50.4	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29102 (dibenzothiazepine, 12k) Show SMILES CC(C)CCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccccn1 |c:20| Show InChI InChI=1S/C24H23N3OS/c1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	1.60	-49.7	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29094 ((+/-)-SLV319 | (S)-3-(4-chlorophenyl)-N-(4-chlorop...) Show SMILES CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:18| Show InChI InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	-48.2	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29095 (dibenzothiazepine, 12a) Show SMILES O=C(NN1CCCCC1)c1ccc2Sc3ccccc3C(=Nc2c1)C1CCCCC1 |c:22| Show InChI InChI=1S/C25H29N3OS/c29-25(27-28-15-7-2-8-16-28)19-13-14-23-21(17-19)26-24(18-9-3-1-4-10-18)20-11-5-6-12-22(20)30-23/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,27,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	3	-48.2	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50427452 (CHEMBL2326941) Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29099 (dibenzothiazepine, 12g) Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccccc1Cl |c:19| Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)16-12-13-22-20(15-16)27-23(17-8-4-6-10-19(17)25)18-9-5-7-11-21(18)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	25	-43.0	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50030474 (Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...) Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50453147 (CHEMBL4202704) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C#N |r,c:3,9| Show InChI InChI=1S/C29H31N3O2/c1-34-27-17-16-22(18-26(27)21-14-12-20(19-30)13-15-21)28-24-10-6-7-11-25(24)29(33)32(31-28)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11H2,1H3/t24-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453158 (CHEMBL4210475) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(N)=O |r,c:3,9| Show InChI InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	39.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphodiesterase (Trypanosoma brucei)	BDBM50453158 (CHEMBL4210475) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(N)=O |r,c:3,9| Show InChI InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50380359 (CHEMBL2017822) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)C\C=C\c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C32H41N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-9,11-15,21,24-26,28H,10,16-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/b15-9+/t24-,25-,26-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM29103 (dibenzothiazepine, 13) Show SMILES CCCC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)cc1 |c:17| Show InChI InChI=1S/C23H18ClNOS/c1-2-5-20(26)16-10-13-22-19(14-16)25-23(15-8-11-17(24)12-9-15)18-6-3-4-7-21(18)27-22/h3-4,6-14H,2,5H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	-41.8	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50380358 (CHEMBL2017821) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)c1cccc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C35H41N4O10P/c1-22(2)30(33(42)36-27(35(44)45)19-23-11-5-3-6-12-23)38-32(41)29-17-10-18-39(29)34(43)28(21-49-50(46,47)48)37-31(40)26-16-9-15-25(20-26)24-13-7-4-8-14-24/h3-9,11-16,20,22,27-30H,10,17-19,21H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,44,45)(H2,46,47,48)/t27-,28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50380353 (CHEMBL2017816) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C31H41N4O10P/c1-20(2)27(29(38)33-23(31(40)41)18-22-12-7-4-8-13-22)34-28(37)25-14-9-17-35(25)30(39)24(19-45-46(42,43)44)32-26(36)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25,27H,9,14-19H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)(H2,42,43,44)/t23-,24-,25-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453161 (CHEMBL4204999) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C(C)C)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(N)=O |r,c:3,9| Show InChI InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50380352 (CHEMBL2017815) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C37H46N5O11P/c1-22(2)32(35(46)39-29(37(48)49)19-24-10-5-4-6-11-24)41-34(45)31-14-9-17-42(31)36(47)30(21-53-54(50,51)52)40-33(44)28(38-23(3)43)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,44)(H,41,45)(H,48,49)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453171 (CHEMBL4202975) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(N)=O |r,c:3,9| Show InChI InChI=1S/C29H33N3O3/c1-35-26-17-16-21(18-25(26)19-12-14-20(15-13-19)28(30)33)27-23-10-6-7-11-24(23)29(34)32(31-27)22-8-4-2-3-5-9-22/h6-7,12-18,22-24H,2-5,8-11H2,1H3,(H2,30,33)/t23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50453171 (CHEMBL4202975) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(N)=O |r,c:3,9| Show InChI InChI=1S/C29H33N3O3/c1-35-26-17-16-21(18-25(26)19-12-14-20(15-13-19)28(30)33)27-23-10-6-7-11-24(23)29(34)32(31-27)22-8-4-2-3-5-9-22/h6-7,12-18,22-24H,2-5,8-11H2,1H3,(H2,30,33)/t23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453180 (CHEMBL4208363) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C(C)C)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CC[C@@H](O)C1 |r,c:3,9| Show InChI InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50345641 ((S)-2-((S)-2-((S)-1-((S)-2-acetamido-3-(phosphonoo...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C24H35N4O10P/c1-14(2)20(22(31)26-17(24(33)34)12-16-8-5-4-6-9-16)27-21(30)19-10-7-11-28(19)23(32)18(25-15(3)29)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453173 (CHEMBL4218658) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CC[C@@H](O)C1 |r,c:3,9| Show InChI InChI=1S/C33H39N3O4/c1-40-30-17-16-24(20-29(30)22-12-14-23(15-13-22)32(38)35-19-18-26(37)21-35)31-27-10-6-7-11-28(27)33(39)36(34-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-28,37H,2-5,8-11,18-19,21H2,1H3/t26-,27+,28-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50345640 ((S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosph...) Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C23H33N4O11P/c1-13(28)19(21(31)25-16(23(33)34)11-15-7-4-3-5-8-15)26-20(30)18-9-6-10-27(18)22(32)17(24-14(2)29)12-38-39(35,36)37/h3-5,7-8,13,16-19,28H,6,9-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,33,34)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453170 (CHEMBL4214364) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCCOC |r,c:3,9| Show InChI InChI=1S/C32H39N3O4/c1-38-20-19-33-31(36)23-15-13-22(14-16-23)28-21-24(17-18-29(28)39-2)30-26-11-7-8-12-27(26)32(37)35(34-30)25-9-5-3-4-6-10-25/h7-8,13-18,21,25-27H,3-6,9-12,19-20H2,1-2H3,(H,33,36)/t26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453176 (CHEMBL4217833) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(=O)NC |r,c:3,9| Show InChI InChI=1S/C32H38N4O4/c1-33-29(37)20-34-31(38)22-15-13-21(14-16-22)27-19-23(17-18-28(27)40-2)30-25-11-7-8-12-26(25)32(39)36(35-30)24-9-5-3-4-6-10-24/h7-8,13-19,24-26H,3-6,9-12,20H2,1-2H3,(H,33,37)(H,34,38)/t25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453175 (CHEMBL4204966) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(=O)NCCO |r,c:3,9| Show InChI InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	398	-36.2	n/a	n/a	n/a	n/a	n/a	7.2	22
ACADIA Pharmaceuticals AB					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...				J Med Chem 52: 1975-82 (2009) Article DOI: 10.1021/jm801534c BindingDB Entry DOI: 10.7270/Q25Q4TFP
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453177 (CHEMBL4206114) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N(C)CC(N)=O |r,c:3,9| Show InChI InChI=1S/C32H38N4O4/c1-35(20-29(33)37)31(38)22-15-13-21(14-16-22)27-19-23(17-18-28(27)40-2)30-25-11-7-8-12-26(25)32(39)36(34-30)24-9-5-3-4-6-10-24/h7-8,13-19,24-26H,3-6,9-12,20H2,1-2H3,(H2,33,37)/t25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50380354 (CHEMBL2017817) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C32H43N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-8,11-14,21,24-26,28H,9-10,15-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/t24-,25-,26-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453168 (CHEMBL4209331) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCCC(N)=O |r,c:3,9| Show InChI InChI=1S/C32H38N4O4/c1-40-28-17-16-23(20-27(28)21-12-14-22(15-13-21)31(38)34-19-18-29(33)37)30-25-10-6-7-11-26(25)32(39)36(35-30)24-8-4-2-3-5-9-24/h6-7,12-17,20,24-26H,2-5,8-11,18-19H2,1H3,(H2,33,37)(H,34,38)/t25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453166 (CHEMBL4213296) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CCC[C@@H]1C(N)=O |r,c:3,9| Show InChI InChI=1S/C34H40N4O4/c1-42-30-19-18-24(21-28(30)22-14-16-23(17-15-22)33(40)37-20-8-13-29(37)32(35)39)31-26-11-6-7-12-27(26)34(41)38(36-31)25-9-4-2-3-5-10-25/h6-7,14-19,21,25-27,29H,2-5,8-13,20H2,1H3,(H2,35,39)/t26-,27+,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453147 (CHEMBL4202704) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C#N |r,c:3,9| Show InChI InChI=1S/C29H31N3O2/c1-34-27-17-16-22(18-26(27)21-14-12-20(19-30)13-15-21)28-24-10-6-7-11-25(24)29(33)32(31-28)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11H2,1H3/t24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453160 (CHEMBL4209841) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(=O)NCCOC |r,c:3,9| Show InChI InChI=1S/C34H42N4O5/c1-42-20-19-35-31(39)22-36-33(40)24-15-13-23(14-16-24)29-21-25(17-18-30(29)43-2)32-27-11-7-8-12-28(27)34(41)38(37-32)26-9-5-3-4-6-10-26/h7-8,13-18,21,26-28H,3-6,9-12,19-20,22H2,1-2H3,(H,35,39)(H,36,40)/t27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Breast cancer type 1 susceptibility protein (Homo sapiens (Human))	BDBM50380351 (CHEMBL2017814) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C37H47N6O10P/c1-22(2)32(36(48)40-28(33(38)45)19-24-10-5-4-6-11-24)42-35(47)31-14-9-17-43(31)37(49)30(21-53-54(50,51)52)41-34(46)29(39-23(3)44)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H2,38,45)(H,39,44)(H,40,48)(H,41,46)(H,42,47)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay				ACS Med Chem Lett 2: 764-767 (2011) Article DOI: 10.1021/ml200147a BindingDB Entry DOI: 10.7270/Q2WH2R0Q
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50453158 (CHEMBL4210475) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(N)=O |r,c:3,9| Show InChI InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50611932 (CHEMBL5267528) Show SMILES C[C@@H]1OC(=O)\C(=C/CCCCCCCC\C=C2/[C@H](O)[C@H](C)OC2=O)[C@@H]1O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453174 (CHEMBL4218119) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CNC(=O)C1 |r,c:3,9| Show InChI InChI=1S/C32H36N4O4/c1-40-28-17-16-23(18-27(28)21-12-14-22(15-13-21)31(38)35-19-29(37)33-20-35)30-25-10-6-7-11-26(25)32(39)36(34-30)24-8-4-2-3-5-9-24/h6-7,12-18,24-26H,2-5,8-11,19-20H2,1H3,(H,33,37)/t25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50453158 (CHEMBL4210475) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(N)=O |r,c:3,9| Show InChI InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453172 (CHEMBL4216582) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C(C)C)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CCC[C@@H]1C(N)=O |r,c:3,9| Show InChI InChI=1S/C30H34N4O4/c1-18(2)34-30(37)23-8-5-4-7-22(23)27(32-34)21-14-15-26(38-3)24(17-21)19-10-12-20(13-11-19)29(36)33-16-6-9-25(33)28(31)35/h4-5,10-15,17-18,22-23,25H,6-9,16H2,1-3H3,(H2,31,35)/t22-,23+,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50453174 (CHEMBL4218119) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CNC(=O)C1 |r,c:3,9| Show InChI InChI=1S/C32H36N4O4/c1-40-28-17-16-23(18-27(28)21-12-14-22(15-13-21)31(38)35-19-29(37)33-20-35)30-25-10-6-7-11-26(25)32(39)36(34-30)24-8-4-2-3-5-9-24/h6-7,12-18,24-26H,2-5,8-11,19-20H2,1H3,(H,33,37)/t25-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453163 (CHEMBL4214240) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCCNC(C)=O |r,c:3,9| Show InChI InChI=1S/C33H40N4O4/c1-22(38)34-19-20-35-32(39)24-15-13-23(14-16-24)29-21-25(17-18-30(29)41-2)31-27-11-7-8-12-28(27)33(40)37(36-31)26-9-5-3-4-6-10-26/h7-8,13-18,21,26-28H,3-6,9-12,19-20H2,1-2H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453164 (CHEMBL4218358) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCC(=O)N(C)C |r,c:3,9| Show InChI InChI=1S/C33H40N4O4/c1-36(2)30(38)21-34-32(39)23-16-14-22(15-17-23)28-20-24(18-19-29(28)41-3)31-26-12-8-9-13-27(26)33(40)37(35-31)25-10-6-4-5-7-11-25/h8-9,14-20,25-27H,4-7,10-13,21H2,1-3H3,(H,34,39)/t26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50453168 (CHEMBL4209331) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)NCCC(N)=O |r,c:3,9| Show InChI InChI=1S/C32H38N4O4/c1-40-28-17-16-23(20-27(28)21-12-14-22(15-13-21)31(38)34-19-18-29(33)37)30-25-10-6-7-11-26(25)32(39)36(35-30)24-8-4-2-3-5-9-24/h6-7,12-17,20,24-26H,2-5,8-11,18-19H2,1H3,(H2,33,37)(H,34,38)/t25-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair
Phosphodiesterase (Trypanosoma brucei)	BDBM50453162 (CHEMBL4213729) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)-c1ccc(cc1)C(=O)N1CCC(=O)C1 |r,c:3,9| Show InChI InChI=1S/C33H37N3O4/c1-40-30-17-16-24(20-29(30)22-12-14-23(15-13-22)32(38)35-19-18-26(37)21-35)31-27-10-6-7-11-28(27)33(39)36(34-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25,27-28H,2-5,8-11,18-19,21H2,1H3/t27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair

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