Compile Data Set for Download or QSAR

Found 4259 hits with Last Name = 'ha' and Initial = 'sk'   

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
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.00190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of EGCG by dilution assay				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0521	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of ECG by dilution assay				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.109	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of EGC by dilution assay				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.281	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of quercetin by dilution assay				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413787 (CHEMBL449380) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NC)nc(Cl)nc12 Show InChI InChI=1S/C12H15ClN6O4/c1-14-8-4-9(18-12(13)17-8)19(3-16-4)11-6(21)5(20)7(23-11)10(22)15-2/h3,5-7,11,20-21H,1-2H3,(H,15,22)(H,14,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.282	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor (MOUSE-Mus musculus (Mouse))	BDBM50474629 (CHEMBL415006) Show SMILES [H][C@@]12Oc3c4c(CC5N(CC6CC6)CCC14[C@@]5(O)Cc1c2[nH]c2ccc(N\C(N)=N\CCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc4cccc5c6C[C@@]7(O)C8Cc9ccc(O)c%10O[C@@]([H])(c6[nH]c45)C7(CCN8CC4CC4)c9%10)cc12)ccc3O |TLB:65:64:88.68.67:83.81.82,84:83:64:88.68.67,73:88:64:83.81.82,THB:17:16:4.5.6:8.14.13,9:8:16:4.5.6,3:4:16:8.14.13| Show InChI InChI=1S/C68H77N13O12/c69-64(76-38-11-12-43-40(25-38)42-27-68(91)48-24-36-9-13-45(82)60-55(36)65(68,62(92-60)58(42)78-43)17-21-81(48)33-35-7-8-35)71-20-2-19-70-51(86)28-74-52(87)29-72-49(84)15-16-50(85)73-30-53(88)75-31-54(89)77-44-4-1-3-39-41-26-67(90)47-23-37-10-14-46(83)61-56(37)66(67,18-22-80(47)32-34-5-6-34)63(93-61)59(41)79-57(39)44/h1,3-4,9-14,25,34-35,47-48,62-63,78-79,82-83,90-91H,2,5-8,15-24,26-33H2,(H,70,86)(H,72,84)(H,73,85)(H,74,87)(H,75,88)(H,77,89)(H3,69,71,76)/t47?,48?,62-,63-,65?,66?,67+,68+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was tested for binding affinity on intact HEK cells using [3H]diprenorphine as radioligand co-expressed with delta and kappa opioid receptor...				J Med Chem 47: 2969-72 (2004) Article DOI: 10.1021/jm0342358 BindingDB Entry DOI: 10.7270/Q2N58Q39
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413786 (CHEMBL483954) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(N)nc(Cl)nc12 Show InChI InChI=1S/C11H13ClN6O4/c1-14-9(21)6-4(19)5(20)10(22-6)18-2-15-3-7(13)16-11(12)17-8(3)18/h2,4-6,10,19-20H,1H3,(H,14,21)(H2,13,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529895 (US11203594, Example 5) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)cc2n(C2CCCC2)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor (MOUSE-Mus musculus (Mouse))	BDBM50474628 (CHEMBL386810) Show SMILES [H][C@@]12Oc3c4c(CC5N(CC6CC6)CCC14[C@@]5(O)Cc1c2[nH]c2ccc(NC(N)=NCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc4cccc5c6C[C@@]7(O)C8Cc9ccc(O)c%10O[C@@]([H])(c6[nH]c45)C7(CCN8CC4CC4)c9%10)cc12)ccc3O |TLB:64:63:87.67.66:82.80.81,83:82:63:87.67.66,72:87:63:82.80.81,THB:17:16:4.5.6:8.14.13,9:8:16:4.5.6,3:4:16:8.14.13| Show InChI InChI=1S/C67H75N13O12/c68-63(75-37-10-11-42-39(24-37)41-26-67(90)47-23-35-8-12-44(81)59-54(35)64(67,61(91-59)57(41)77-42)16-20-80(47)32-34-6-7-34)70-19-18-69-50(85)27-73-51(86)28-71-48(83)14-15-49(84)72-29-52(87)74-30-53(88)76-43-3-1-2-38-40-25-66(89)46-22-36-9-13-45(82)60-55(36)65(66,17-21-79(46)31-33-4-5-33)62(92-60)58(40)78-56(38)43/h1-3,8-13,24,33-34,46-47,61-62,77-78,81-82,89-90H,4-7,14-23,25-32H2,(H,69,85)(H,71,83)(H,72,84)(H,73,86)(H,74,87)(H,76,88)(H3,68,70,75)/t46?,47?,61-,62-,64?,65?,66+,67+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was tested for binding affinity on intact HEK cells using [3H]diprenorphine as radioligand co-expressed with delta and kappa opioid receptor...				J Med Chem 47: 2969-72 (2004) Article DOI: 10.1021/jm0342358 BindingDB Entry DOI: 10.7270/Q2N58Q39
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413798 (CHEMBL488149) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CC3)nc(Cl)nc12 Show InChI InChI=1S/C15H19ClN6O4/c1-2-17-13(25)10-8(23)9(24)14(26-10)22-5-18-7-11(19-6-3-4-6)20-15(16)21-12(7)22/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,17,25)(H,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.676	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.798	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of butein by dilution assay				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529784 (US11203594, Example 2) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CCCC2)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413804 (CHEMBL486171) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C19H20ClIN6O4/c1-2-22-17(30)14-12(28)13(29)18(31-14)27-8-24-11-15(25-19(20)26-16(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,2,7H2,1H3,(H,22,30)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.891	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529904 (US11203594, Example 14 | US11203594, Example 15) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)cc2n(C2CCC(O)C2)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of EGCG				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413790 (CHEMBL483969) Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(C(O)C1O)C(=O)NCC1CC1 Show InChI InChI=1S/C15H19ClN6O4/c1-17-11-7-12(21-15(16)20-11)22(5-19-7)14-9(24)8(23)10(26-14)13(25)18-4-6-2-3-6/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,18,25)(H,17,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529893 (US11203594, Example 3) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CC3(CNC3)C2)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor (MOUSE-Mus musculus (Mouse))	BDBM50474624 (CHEMBL409172) Show SMILES [H][C@@]12Oc3c4c(CC5N(CC6CC6)CCC14[C@@]5(O)Cc1c2[nH]c2ccc(NC(N)=NCCCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc4cccc5c6C[C@@]7(O)C8Cc9ccc(O)c%10O[C@@]([H])(c6[nH]c45)C7(CCN8CC4CC4)c9%10)cc12)ccc3O |TLB:66:65:89.69.68:84.82.83,85:84:65:89.69.68,74:89:65:84.82.83,THB:17:16:4.5.6:8.14.13,9:8:16:4.5.6,3:4:16:8.14.13| Show InChI InChI=1S/C69H79N13O12/c70-65(77-39-12-13-44-41(26-39)43-28-69(92)49-25-37-10-14-46(83)61-56(37)66(69,63(93-61)59(43)79-44)18-22-82(49)34-36-8-9-36)72-21-2-1-20-71-52(87)29-75-53(88)30-73-50(85)16-17-51(86)74-31-54(89)76-32-55(90)78-45-5-3-4-40-42-27-68(91)48-24-38-11-15-47(84)62-57(38)67(68,19-23-81(48)33-35-6-7-35)64(94-62)60(42)80-58(40)45/h3-5,10-15,26,35-36,48-49,63-64,79-80,83-84,91-92H,1-2,6-9,16-25,27-34H2,(H,71,87)(H,73,85)(H,74,86)(H,75,88)(H,76,89)(H,78,90)(H3,70,72,77)/t48?,49?,63-,64-,66?,67?,68+,69+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was tested for binding affinity on intact HEK cells using [3H]diprenorphine as radioligand singly expressed with delta or kappa receptor				J Med Chem 47: 2969-72 (2004) Article DOI: 10.1021/jm0342358 BindingDB Entry DOI: 10.7270/Q2N58Q39
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50100462 (6`-guanidino-17-(cyclopropylmethyl)-6,7-didehydro-...) Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67 |wU:10.10,wD:26.39,21.20,THB:19:34:10:29.27.28,15:14:10:29.27.28,(16.18,-14.68,;17.06,-15.94,;18.6,-15.8,;16.41,-17.34,;14.87,-17.48,;14,-16.22,;12.47,-16.36,;11.84,-17.76,;10.38,-18.21,;9.06,-17.41,;7.72,-18.16,;8.12,-16.67,;6.39,-17.38,;5.05,-18.14,;5.04,-19.68,;3.72,-20.45,;3.72,-21.99,;5.04,-22.76,;5.04,-24.3,;6.37,-21.99,;8.59,-21.98,;9.01,-20.49,;10.36,-19.75,;11.81,-20.24,;12.72,-19,;14.24,-18.86,;7.68,-19.7,;5.72,-18.42,;5.32,-16.92,;6.42,-15.84,;5.09,-15.06,;5.09,-13.52,;4.32,-12.18,;5.88,-12.19,;6.37,-20.45,)| Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20?,24-,26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Effect on binding to wild-type opioid receptor kappa 1 using [3H]diprenorphine in transiently expressed rat HEK293 cells				J Med Chem 44: 2073-9 (2001) BindingDB Entry DOI: 10.7270/Q2416XRH
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50100462 (6`-guanidino-17-(cyclopropylmethyl)-6,7-didehydro-...) Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67 |wU:10.10,wD:26.39,21.20,THB:19:34:10:29.27.28,15:14:10:29.27.28,(16.18,-14.68,;17.06,-15.94,;18.6,-15.8,;16.41,-17.34,;14.87,-17.48,;14,-16.22,;12.47,-16.36,;11.84,-17.76,;10.38,-18.21,;9.06,-17.41,;7.72,-18.16,;8.12,-16.67,;6.39,-17.38,;5.05,-18.14,;5.04,-19.68,;3.72,-20.45,;3.72,-21.99,;5.04,-22.76,;5.04,-24.3,;6.37,-21.99,;8.59,-21.98,;9.01,-20.49,;10.36,-19.75,;11.81,-20.24,;12.72,-19,;14.24,-18.86,;7.68,-19.7,;5.72,-18.42,;5.32,-16.92,;6.42,-15.84,;5.09,-15.06,;5.09,-13.52,;4.32,-12.18,;5.88,-12.19,;6.37,-20.45,)| Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20?,24-,26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Binding affinity towards rat opioid receptor kappa 1 was determined using [3H]diprenorphine radioligand				J Med Chem 44: 2073-9 (2001) BindingDB Entry DOI: 10.7270/Q2416XRH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204859 (US9227979, 7) Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529784 (US11203594, Example 2) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CCCC2)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose of the CDK6/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitor...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529895 (US11203594, Example 5) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)cc2n(C2CCCC2)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose of the CDK6/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitor...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor (MOUSE-Mus musculus (Mouse))	BDBM50474624 (CHEMBL409172) Show SMILES [H][C@@]12Oc3c4c(CC5N(CC6CC6)CCC14[C@@]5(O)Cc1c2[nH]c2ccc(NC(N)=NCCCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc4cccc5c6C[C@@]7(O)C8Cc9ccc(O)c%10O[C@@]([H])(c6[nH]c45)C7(CCN8CC4CC4)c9%10)cc12)ccc3O |TLB:66:65:89.69.68:84.82.83,85:84:65:89.69.68,74:89:65:84.82.83,THB:17:16:4.5.6:8.14.13,9:8:16:4.5.6,3:4:16:8.14.13| Show InChI InChI=1S/C69H79N13O12/c70-65(77-39-12-13-44-41(26-39)43-28-69(92)49-25-37-10-14-46(83)61-56(37)66(69,63(93-61)59(43)79-44)18-22-82(49)34-36-8-9-36)72-21-2-1-20-71-52(87)29-75-53(88)30-73-50(85)16-17-51(86)74-31-54(89)76-32-55(90)78-45-5-3-4-40-42-27-68(91)48-24-38-11-15-47(84)62-57(38)67(68,19-23-81(48)33-35-6-7-35)64(94-62)60(42)80-58(40)45/h3-5,10-15,26,35-36,48-49,63-64,79-80,83-84,91-92H,1-2,6-9,16-25,27-34H2,(H,71,87)(H,73,85)(H,74,86)(H,75,88)(H,76,89)(H,78,90)(H3,70,72,77)/t48?,49?,63-,64-,66?,67?,68+,69+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was tested for binding affinity on intact HEK cells using [3H]diprenorphine as radioligand co-expressed with delta and kappa opioid receptor...				J Med Chem 47: 2969-72 (2004) Article DOI: 10.1021/jm0342358 BindingDB Entry DOI: 10.7270/Q2N58Q39
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529894 (US11203594, Example 4) Show SMILES C[C@H]1CCC[C@H]1n1c2nc(N[C@@H]3CCOC[C@H]3O)ncc2c(C)c(C(C)=O)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413791 (CHEMBL483975) Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(C(O)C1O)C(=O)NCCC(C)C Show InChI InChI=1S/C16H23ClN6O4/c1-7(2)4-5-19-14(26)11-9(24)10(25)15(27-11)23-6-20-8-12(18-3)21-16(17)22-13(8)23/h6-7,9-11,15,24-25H,4-5H2,1-3H3,(H,19,26)(H,18,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529656 (US11203594, Example 1) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CCC2)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529919 (US11203594, Example 29) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CC3(C2)CN(CC(F)F)C3)c1=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529656 (US11203594, Example 1) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CCC2)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529894 (US11203594, Example 4) Show SMILES C[C@H]1CCC[C@H]1n1c2nc(N[C@@H]3CCOC[C@H]3O)ncc2c(C)c(C(C)=O)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529902 (US11203594, Example 12 | US11203594, Example 13) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n([C@@H]2CC[C@@H]3C[C@H]23)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529893 (US11203594, Example 3) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CC3(CNC3)C2)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413816 (CHEMBL516346) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3ccccc3C)nc(Cl)nc12 Show InChI InChI=1S/C19H21ClN6O4/c1-9-5-3-4-6-10(9)7-22-15-11-16(25-19(20)24-15)26(8-23-11)18-13(28)12(27)14(30-18)17(29)21-2/h3-6,8,12-14,18,27-28H,7H2,1-2H3,(H,21,29)(H,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50492667 (CHEMBL2407709) Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(SCC1=O)c1cccc(Cl)c1 Show InChI InChI=1S/C15H13ClN2O3S2/c16-11-3-1-2-10(8-11)15-18(14(19)9-22-15)12-4-6-13(7-5-12)23(17,20)21/h1-8,15H,9H2,(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Manipal College of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay				Eur J Med Chem 66: 372-9 (2013) Article DOI: 10.1016/j.ejmech.2013.06.003 BindingDB Entry DOI: 10.7270/Q2K93BF3
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413797 (CHEMBL488148) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CC3)nc(Cl)nc12 Show InChI InChI=1S/C14H17ClN6O4/c1-16-12(24)9-7(22)8(23)13(25-9)21-4-17-6-10(18-5-2-3-5)19-14(15)20-11(6)21/h4-5,7-9,13,22-23H,2-3H2,1H3,(H,16,24)(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413817 (CHEMBL473502) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3ccccc3C)nc(Cl)nc12 Show InChI InChI=1S/C20H23ClN6O4/c1-3-22-18(30)15-13(28)14(29)19(31-15)27-9-24-12-16(25-20(21)26-17(12)27)23-8-11-7-5-4-6-10(11)2/h4-7,9,13-15,19,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529904 (US11203594, Example 14 | US11203594, Example 15) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)cc2n(C2CCC(O)C2)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529906 (US11203594, Example 16 | US11203594, Example 17) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n([C@@H]2CCC[C@]2(C)F)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204870 (EA7/MRS5816 | US9227979, 19) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C25H28N10O3/c1-34-15-18-21(32-34)30-24(35-23(18)29-22(33-35)19-6-5-13-38-19)31-25(37)28-17-9-7-16(8-10-17)14-20(36)27-12-4-2-3-11-26/h5-10,13,15H,2-4,11-12,14,26H2,1H3,(H,27,36)(H2,28,30,31,32,37)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529898 (US11203594, Example 8 | US11203594, Example 9) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC(C)(C)[C@H]3O)nc2n(C2CCCC2)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM529900 (US11203594, Example 10) Show SMILES CC[C@H]1CCC[C@H]1n1c2nc(N[C@@H]3CCOC[C@H]3O)ncc2c(C)c(C(C)=O)c1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204863 (EA12/MRS5821 | US9227979, 12) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C28H31N9O5/c1-28(2,3)42-22(39)8-5-13-29-21(38)15-17-9-11-18(12-10-17)30-27(40)33-26-32-23-19(16-36(4)34-23)25-31-24(35-37(25)26)20-7-6-14-41-20/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3,(H,29,38)(H2,30,32,33,34,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50100464 (7`-guanidino-17-(cyclopropylmethyl)-6,7-didehydro-...) Show SMILES NC(N)=Nc1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)[C@]4(CCN5CC1CC1)c67 |wU:11.11,wD:26.39,22.21,THB:20:34:11:29.27.28,16:15:11:29.27.28,(17.3,-18.58,;16.66,-19.98,;17.55,-21.24,;15.13,-20.12,;14.24,-18.86,;14.87,-17.48,;14,-16.22,;12.47,-16.36,;11.84,-17.76,;10.38,-18.21,;9.06,-17.41,;7.72,-18.16,;8.12,-16.67,;6.39,-17.38,;5.05,-18.14,;5.04,-19.68,;3.72,-20.45,;3.72,-21.99,;5.04,-22.76,;5.04,-24.3,;6.37,-21.99,;8.59,-21.98,;9.01,-20.49,;10.36,-19.75,;11.81,-20.24,;12.72,-19,;7.68,-19.7,;5.72,-18.42,;5.32,-16.92,;6.42,-15.84,;5.09,-15.06,;5.09,-13.52,;4.32,-12.18,;5.88,-12.19,;6.37,-20.45,)| Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-17-3-1-2-15-16-11-27(34)19-10-14-6-7-18(33)23-20(14)26(27,8-9-32(19)12-13-4-5-13)24(35-23)22(16)31-21(15)17/h1-3,6-7,13,19,24,31,33-34H,4-5,8-12H2,(H4,28,29,30)/t19?,24-,26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	2.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Binding affinity towards mouse delta-opioid receptor was determined using [3H]diprenorphine as radioligand				J Med Chem 44: 2073-9 (2001) BindingDB Entry DOI: 10.7270/Q2416XRH
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529912 (US11203594, Example 22) Show SMILES Cc1cc(=O)[nH]c2nc(N[C@@H]3CCOC[C@H]3O)nc([C@@H]3CCC[C@]3(C)F)c12 Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose of the CDK6/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitor...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413789 (CHEMBL521312) Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(C(O)C1O)C(=O)NC1CC1 Show InChI InChI=1S/C14H17ClN6O4/c1-16-10-6-11(20-14(15)19-10)21(4-17-6)13-8(23)7(22)9(25-13)12(24)18-5-2-3-5/h4-5,7-9,13,22-23H,2-3H2,1H3,(H,18,24)(H,16,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413806 (CHEMBL486374) Show SMILES OC1C(O)C(OC1C(=O)NC1CC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C20H20ClIN6O4/c21-20-26-16(23-7-9-2-1-3-10(22)6-9)12-17(27-20)28(8-24-12)19-14(30)13(29)15(32-19)18(31)25-11-4-5-11/h1-3,6,8,11,13-15,19,29-30H,4-5,7H2,(H,25,31)(H,23,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM529902 (US11203594, Example 12 | US11203594, Example 13) Show SMILES CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n([C@@H]2CC[C@@H]3C[C@H]23)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CDK4/Cyclin D1 and CDK6/Cylcin D3: The Chelation-Enhanced Fluorescence (CHEF) monitors the phosphorylation state in real time where the level of fluo...				Citation and Details BindingDB Entry DOI: 10.7270/Q24B34GC
					More data for this Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor (MOUSE-Mus musculus (Mouse))	BDBM50474626 (CHEMBL414603) Show SMILES [H][C@@]12Oc3c4c(CC5N(CC6CC6)CCC14[C@@]5(O)Cc1c2[nH]c2ccc(N\C(N)=N\CCCCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc4cccc5c6C[C@@]7(O)C8Cc9ccc(O)c%10O[C@@]([H])(c6[nH]c45)C7(CCN8CC4CC4)c9%10)cc12)ccc3O |TLB:67:66:90.70.69:85.83.84,86:85:66:90.70.69,75:90:66:85.83.84,THB:17:16:4.5.6:8.14.13,9:8:16:4.5.6,3:4:16:8.14.13| Show InChI InChI=1S/C70H81N13O12/c71-66(78-40-13-14-45-42(27-40)44-29-70(93)50-26-38-11-15-47(84)62-57(38)67(70,64(94-62)60(44)80-45)19-23-83(50)35-37-9-10-37)73-22-3-1-2-21-72-53(88)30-76-54(89)31-74-51(86)17-18-52(87)75-32-55(90)77-33-56(91)79-46-6-4-5-41-43-28-69(92)49-25-39-12-16-48(85)63-58(39)68(69,20-24-82(49)34-36-7-8-36)65(95-63)61(43)81-59(41)46/h4-6,11-16,27,36-37,49-50,64-65,80-81,84-85,92-93H,1-3,7-10,17-26,28-35H2,(H,72,88)(H,74,86)(H,75,87)(H,76,89)(H,77,90)(H,79,91)(H3,71,73,78)/t49?,50?,64-,65-,67?,68?,69+,70+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was tested for binding affinity on intact HEK cells using [3H]diprenorphine as radioligand singly expressed with delta or kappa receptor				J Med Chem 47: 2969-72 (2004) Article DOI: 10.1021/jm0342358 BindingDB Entry DOI: 10.7270/Q2N58Q39
					More data for this Ligand-Target Pair

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