Compile Data Set for Download or QSAR

Found 4428 hits with Last Name = 'ma' and Initial = 'jl'   

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
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50010044 (2-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-...) Show SMILES Fc1ccc(cc1)N1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 Show InChI InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherches de Vitry Alfortville Rh£ne-Poulenc Rorer Curated by ChEMBL					Assay Description Binding constant against 5-hydroxytryptamine 2 receptor (in vivo)				J Med Chem 34: 2477-83 (1991) BindingDB Entry DOI: 10.7270/Q2R78FT1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50369584 (CHEMBL1790230) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50369584 (CHEMBL1790230) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibitory constant against HIV-1 protease				J Med Chem 43: 3495-504 (2000) BindingDB Entry DOI: 10.7270/Q2KH0P1S
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50142990 (CHEMBL288836 | N-[(R)-2-Hydroxy-2-((9S,12S)-9-isop...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C31H45N3O6S/c1-22(2)17-18-34(41(38,39)26-10-6-5-7-11-26)21-28(35)27-20-24-13-15-25(16-14-24)40-19-9-8-12-29(36)33-30(23(3)4)31(37)32-27/h5-7,10-11,13-16,22-23,27-28,30,35H,8-9,12,17-21H2,1-4H3,(H,32,37)(H,33,36)/t27-,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476730 (CHEMBL231471) Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCc2nccc(n2)-c2ccco2)CC1 Show InChI InChI=1S/C22H21ClF2N4O2/c23-16-12-15(3-4-17(16)24)21(30)29-9-6-22(25,7-10-29)14-26-13-20-27-8-5-18(28-20)19-2-1-11-31-19/h1-5,8,11-12,26H,6-7,9-10,13-14H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370377 (CHEMBL1790231) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C Show InChI InChI=1S/C41H62N6O7/c1-8-27(6)37-40(52)42-19-12-20-54-31-17-15-30(16-18-31)23-33(38(50)47-37)43-24-35(49)32(22-29-13-10-9-11-14-29)45-41(53)36(26(4)5)46-39(51)34(21-25(2)3)44-28(7)48/h9-11,13-18,25-27,32-37,43,49H,8,12,19-24H2,1-7H3,(H,42,52)(H,44,48)(H,45,53)(H,46,51)(H,47,50)/t27-,32+,33+,34+,35-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM13928 (2-[(8S,11S)-11-[(1R)-2-[benzene(3-methylbutyl)sulf...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.600	-54.8	n/a	n/a	n/a	n/a	n/a	6.5	37
University of Queensland					Assay Description he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...				Biochemistry 38: 7978-88 (1999) Article DOI: 10.1021/bi990174x BindingDB Entry DOI: 10.7270/Q20000B3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50092152 (2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...) Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibitory constant against HIV-1 protease				J Med Chem 43: 3495-504 (2000) BindingDB Entry DOI: 10.7270/Q2KH0P1S
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherches de Vitry Alfortville Rh£ne-Poulenc Rorer Curated by ChEMBL					Assay Description Binding constant against 5-hydroxytryptamine 2 receptor (in vitro)				J Med Chem 34: 2477-83 (1991) BindingDB Entry DOI: 10.7270/Q2R78FT1
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476729 (CHEMBL425833) Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCc2ccc(Cl)cn2)CC1 Show InChI InChI=1S/C19H19Cl2F2N3O/c20-14-2-3-15(25-10-14)11-24-12-19(23)5-7-26(8-6-19)18(27)13-1-4-17(22)16(21)9-13/h1-4,9-10,24H,5-8,11-12H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.692	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50568920 (CHEMBL4846823) Show SMILES CC1(CCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113243 BindingDB Entry DOI: 10.7270/Q29C726C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50568920 (CHEMBL4846823) Show SMILES CC1(CCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.741	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113243 BindingDB Entry DOI: 10.7270/Q29C726C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476740 (CHEMBL396062) Show SMILES CNc1nc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)ncc1Cl Show InChI InChI=1S/C19H21Cl2F2N5O/c1-24-17-14(21)9-26-16(27-17)10-25-11-19(23)4-6-28(7-5-19)18(29)12-2-3-15(22)13(20)8-12/h2-3,8-9,25H,4-7,10-11H2,1H3,(H,24,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.741	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10439 ((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...) Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.800	-51.4	2.40	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50328639 ((3-Chloro-4-fluoro-phenyl)-(4-fluoro-4-{[(5-methyl...) Show SMILES Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)nc1 Show InChI InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.851	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50142965 (CHEMBL296937 | Naphthalene-2-sulfonic acid [(S)-2-...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C36H49N3O6S/c1-25(2)19-20-39(46(43,44)31-18-15-28-10-7-8-11-29(28)23-31)24-33(40)32-22-27-13-16-30(17-14-27)45-21-9-5-6-12-34(41)38-35(26(3)4)36(42)37-32/h7-8,10-11,13-18,23,25-26,32-33,35,40H,5-6,9,12,19-22,24H2,1-4H3,(H,37,42)(H,38,41)/t32-,33+,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50142978 ((S)-11-{(S)-2-[Benzenesulfonyl-(3-methyl-butyl)-am...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(N)=O)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C28H38N4O7S/c1-19(2)14-15-32(40(37,38)22-7-4-3-5-8-22)18-24(33)23-17-20-10-12-21(13-11-20)39-16-6-9-25(34)31-26(27(29)35)28(36)30-23/h3-5,7-8,10-13,19,23-24,26,33H,6,9,14-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,34)/t23-,24+,26-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370379 (CHEMBL1790229) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCC1=O Show InChI InChI=1S/C37H53N5O6/c1-5-25(4)33-36(46)38-18-10-20-48-28-16-14-27(15-17-28)22-30(35(45)41-33)39-23-31(43)29(21-26-11-7-6-8-12-26)40-37(47)34(24(2)3)42-19-9-13-32(42)44/h6-8,11-12,14-17,24-25,29-31,33-34,39,43H,5,9-10,13,18-23H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/t25-,29+,30+,31-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50403100 (CHEMBL2216891 | US8765940, 4-(3,3-dimethyl-6-(4-mo...) Show SMILES Cc1ccc(c(c1)-c1nc2cc(F)cc(F)c2c(N2CC(C)(C)c3ncc(cc23)N2CCOCC2)c1C)S(C)(=O)=O Show InChI InChI=1S/C31H32F2N4O3S/c1-18-6-7-26(41(5,38)39)22(12-18)28-19(2)29(27-23(33)13-20(32)14-24(27)35-28)37-17-31(3,4)30-25(37)15-21(16-34-30)36-8-10-40-11-9-36/h6-7,12-16H,8-11,17H2,1-5H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1.05	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50362863 (CHEMBL1940418) Show SMILES Fc1ccc(CCCCN2CCN(CC2)c2ccccn2)cc1 Show InChI InChI=1S/C19H24FN3/c20-18-9-7-17(8-10-18)5-2-4-12-22-13-15-23(16-14-22)19-6-1-3-11-21-19/h1,3,6-11H,2,4-5,12-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113243 BindingDB Entry DOI: 10.7270/Q29C726C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476727 (CHEMBL394530) Show SMILES FCc1ccc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)nc1 Show InChI InChI=1S/C20H21ClF3N3O/c21-17-9-15(2-4-18(17)23)19(28)27-7-5-20(24,6-8-27)13-25-12-16-3-1-14(10-22)11-26-16/h1-4,9,11,25H,5-8,10,12-13H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124797 (US8765940, 1-(5,7-difluoro-3-methyl-4-(6'-(4-morph...) Show SMILES Cc1c(nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)N1CCC1=O Show InChI InChI=1S/C28H29F2N5O3/c1-17-25(24-20(30)12-18(29)13-21(24)32-27(17)34-5-2-23(34)36)35-16-28(3-8-37-9-4-28)26-22(35)14-19(15-31-26)33-6-10-38-11-7-33/h12-15H,2-11,16H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.27	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124781 (US8765940, 1-(7-fluoro-3-methyl-2-(2-pyridinyl)-4-...) Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CCS(=O)(=O)CC2)c2ccc(cc12)N1CCOCC1)-c1ccccn1 Show InChI InChI=1S/C31H31FN4O3S/c1-21-29(26-4-2-3-11-33-26)34-27-18-22(32)5-7-24(27)30(21)36-20-31(9-16-40(37,38)17-10-31)25-8-6-23(19-28(25)36)35-12-14-39-15-13-35/h2-8,11,18-19H,9-10,12-17,20H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.37	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM21393 (7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...) Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1 Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124778 (US8765940, 1-(5,7-difluoro-3-methyl-4-(6'-(4-m...) Show SMILES Cc1c(nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)N1CC(C)(C)CCC1=O Show InChI InChI=1S/C32H37F2N5O3/c1-20-28(27-23(34)14-21(33)15-24(27)36-30(20)39-18-31(2,3)5-4-26(39)40)38-19-32(6-10-41-11-7-32)29-25(38)16-22(17-35-29)37-8-12-42-13-9-37/h14-17H,4-13,18-19H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.49	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124765 (US8765940, 1'-(5,7-difluoro-3-methyl-2-(5-meth...) Show SMILES Cc1ccc(c(c1)-c1nc2cc(F)cc(F)c2c(N2CC3(CCOCC3)c3ncc(cc23)N2CCOCC2)c1C)S(C)(=O)=O Show InChI InChI=1S/C33H34F2N4O4S/c1-20-4-5-28(44(3,40)41)24(14-20)30-21(2)31(29-25(35)15-22(34)16-26(29)37-30)39-19-33(6-10-42-11-7-33)32-27(39)17-23(18-36-32)38-8-12-43-13-9-38/h4-5,14-18H,6-13,19H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.51	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124764 (US8765940, 2-(2,2-dimethyl-4-morpholinyl)-4-(3,3-d...) Show SMILES Cc1c(nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)N1CCOC(C)(C)C1 Show InChI InChI=1S/C29H35F2N5O2/c1-18-25(36-16-28(2,3)26-23(36)14-20(15-32-26)34-6-9-37-10-7-34)24-21(31)12-19(30)13-22(24)33-27(18)35-8-11-38-29(4,5)17-35/h12-15H,6-11,16-17H2,1-5H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.52	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124749 (US8765940, 1-(4-(3,3-dimethyl-6-(4-morpholinyl)-2,...) Show SMILES Cc1c(nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)N1CCCC1=O Show InChI InChI=1S/C27H29F2N5O2/c1-16-24(23-19(29)11-17(28)12-20(23)31-26(16)33-6-4-5-22(33)35)34-15-27(2,3)25-21(34)13-18(14-30-25)32-7-9-36-10-8-32/h11-14H,4-10,15H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.54	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13014 (7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...) Show SMILES Clc1ccc2CCNCc2c1Cl Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2	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	DrugBank MMDB PDB Article PubMed	1.55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to human wild type his-tagged PNMT				J Med Chem 48: 7243-52 (2005) Article DOI: 10.1021/jm050568o BindingDB Entry DOI: 10.7270/Q2QC049M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50142986 (CHEMBL295464 | N-[(S)-2-(R)-Hydroxy-2-((S)-10-isop...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C32H47N3O6S/c1-23(2)18-19-35(42(39,40)27-11-7-5-8-12-27)22-29(36)28-21-25-14-16-26(17-15-25)41-20-10-6-9-13-30(37)34-31(24(3)4)32(38)33-28/h5,7-8,11-12,14-17,23-24,28-29,31,36H,6,9-10,13,18-22H2,1-4H3,(H,33,38)(H,34,37)/t28-,29+,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124759 (US8765940, 1-(7-fluoro-3-methyl-4-(6'-(4-morph...) Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)N1CCCCC1=O Show InChI InChI=1S/C30H34FN5O3/c1-20-27(23-6-5-21(31)16-24(23)33-29(20)35-9-3-2-4-26(35)37)36-19-30(7-12-38-13-8-30)28-25(36)17-22(18-32-28)34-10-14-39-15-11-34/h5-6,16-18H,2-4,7-15,19H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.62	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50092151 ((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50092151 ((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibitory constant against HIV-1 protease				J Med Chem 43: 3495-504 (2000) BindingDB Entry DOI: 10.7270/Q2KH0P1S
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476732 (CHEMBL394606) Show SMILES CNc1nc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)ncc1C Show InChI InChI=1S/C20H24ClF2N5O/c1-13-10-26-17(27-18(13)24-2)11-25-12-20(23)5-7-28(8-6-20)19(29)14-3-4-16(22)15(21)9-14/h3-4,9-10,25H,5-8,11-12H2,1-2H3,(H,24,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM13931 ((2S)-N-[(2S,3R)-4-{[(8S,11S)-8-[(2R)-butan-2-yl]-7...) Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)N1CCCC1=O |r| Show InChI InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24?,29-,30-,31+,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.80	-51.9	n/a	n/a	n/a	n/a	n/a	6.5	37
University of Queensland					Assay Description he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...				Biochemistry 38: 7978-88 (1999) Article DOI: 10.1021/bi990174x BindingDB Entry DOI: 10.7270/Q20000B3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124767 (US8765940, 1-(7-fluoro-3-methyl-2-(4-methyl-2-pyri...) Show SMILES Cc1ccnc(c1)-c1nc2cc(F)ccc2c(N2CCS(=O)(=O)c3ncc(cc23)N2CCOCC2)c1C Show InChI InChI=1S/C27H26FN5O3S/c1-17-5-6-29-23(13-17)25-18(2)26(21-4-3-19(28)14-22(21)31-25)33-9-12-37(34,35)27-24(33)15-20(16-30-27)32-7-10-36-11-8-32/h3-6,13-16H,7-12H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.96	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50142974 (4-Amino-N-sec-butyl-N-[(S)-2-(R)-hydroxy-2-((S)-10...) Show SMILES CCC(C)N(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C31H46N4O6S/c1-5-22(4)35(42(39,40)26-16-12-24(32)13-17-26)20-28(36)27-19-23-10-14-25(15-11-23)41-18-8-6-7-9-29(37)34-30(21(2)3)31(38)33-27/h10-17,21-22,27-28,30,36H,5-9,18-20,32H2,1-4H3,(H,33,38)(H,34,37)/t22?,27-,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay				J Med Chem 47: 1641-51 (2004) Article DOI: 10.1021/jm030337m BindingDB Entry DOI: 10.7270/Q2JD4XJK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476734 (CHEMBL230963) Show SMILES Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)nc1 Show InChI InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE 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
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124766 (US8765940, 1-(7-fluoro-3-methyl-2-(2-pyridinyl)-4-...) Show SMILES Cc1c(nc2cc(F)ccc2c1N1CCS(=O)(=O)c2ncc(cc12)N1CCOCC1)-c1ccccn1 Show InChI InChI=1S/C26H24FN5O3S/c1-17-24(21-4-2-3-7-28-21)30-22-14-18(27)5-6-20(22)25(17)32-10-13-36(33,34)26-23(32)15-19(16-29-26)31-8-11-35-12-9-31/h2-7,14-16H,8-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.22	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124799 (US8765940, 4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-d...) Show SMILES Cc1c(nc2ncccc2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)-c1cncc(F)c1 Show InChI InChI=1S/C27H27FN6O/c1-17-23(18-11-19(28)14-29-13-18)32-26-21(5-4-6-30-26)24(17)34-16-27(2,3)25-22(34)12-20(15-31-25)33-7-9-35-10-8-33/h4-6,11-15H,7-10,16H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.24	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124798 (US8765940, 1-(5,7-difluoro-3-methyl-4-(6'-(4-morph...) Show SMILES Cc1c(nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)N1CC(C)(C)CC1=O Show InChI InChI=1S/C31H35F2N5O3/c1-19-27(26-22(33)12-20(32)13-23(26)35-29(19)38-17-30(2,3)15-25(38)39)37-18-31(4-8-40-9-5-31)28-24(37)14-21(16-34-28)36-6-10-41-11-7-36/h12-14,16H,4-11,15,17-18H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.30	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124783 (US8765940, 4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-d...) Show SMILES Cc1c(nc2ncccc2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)-c1cccc(F)c1 Show InChI InChI=1S/C28H28FN5O/c1-18-24(19-6-4-7-20(29)14-19)32-27-22(8-5-9-30-27)25(18)34-17-28(2,3)26-23(34)15-21(16-31-26)33-10-12-35-13-11-33/h4-9,14-16H,10-13,17H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.30	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50568924 (CHEMBL4862180) Show SMILES Clc1ccc2C(=O)C(CCCN3CCN(CC3)c3ccccn3)Cc2c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113243 BindingDB Entry DOI: 10.7270/Q29C726C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50476736 (CHEMBL394778) Show SMILES CN(C)c1ccnc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)n1 Show InChI InChI=1S/C20H24ClF2N5O/c1-27(2)18-5-8-25-17(26-18)12-24-13-20(23)6-9-28(10-7-20)19(29)14-3-4-16(22)15(21)11-14/h3-5,8,11,24H,6-7,9-10,12-13H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pierre Fabre Research Center Curated by ChEMBL					Assay Description Binding affinity to 5HT1A receptor in rat cortex membrane				J Med Chem 50: 5024-33 (2007) Article DOI: 10.1021/jm070714l BindingDB Entry DOI: 10.7270/Q2HH6NTB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50568924 (CHEMBL4862180) Show SMILES Clc1ccc2C(=O)C(CCCN3CCN(CC3)c3ccccn3)Cc2c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113243 BindingDB Entry DOI: 10.7270/Q29C726C
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124743 (US8765940, 4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-d...) Show SMILES COc1cccc(Cc2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(cc34)N3CCOCC3)c2C)c1 Show InChI InChI=1S/C31H32F2N4O2/c1-19-25(13-20-6-5-7-23(12-20)38-4)35-26-15-21(32)14-24(33)28(26)29(19)37-18-31(2,3)30-27(37)16-22(17-34-30)36-8-10-39-11-9-36/h5-7,12,14-17H,8-11,13,18H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.34	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124758 (US8765940, 1-(5,7-difluoro-3-methyl-4-(6'-(4-morph...) Show SMILES Cc1c(nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)N1CCCC1=O Show InChI InChI=1S/C29H31F2N5O3/c1-18-26(25-21(31)13-19(30)14-22(25)33-28(18)35-6-2-3-24(35)37)36-17-29(4-9-38-10-5-29)27-23(36)15-20(16-32-27)34-7-11-39-12-8-34/h13-16H,2-12,17H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.36	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM124775 (US8765940, 4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-d...) Show SMILES Cc1ccnc(c1)-c1nc2ncccc2c(N2CC(C)(C)c3ncc(cc23)N2CCOCC2)c1C Show InChI InChI=1S/C28H30N6O/c1-18-7-9-29-22(14-18)24-19(2)25(21-6-5-8-30-27(21)32-24)34-17-28(3,4)26-23(34)15-20(16-31-26)33-10-12-35-13-11-33/h5-9,14-16H,10-13,17H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.36	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Amgen Inc. US Patent					Assay Description A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI...				US Patent US8765940 (2014) BindingDB Entry DOI: 10.7270/Q2WW7G94
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50568921 (CHEMBL4871868) Show SMILES CC1(CCCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113243 BindingDB Entry DOI: 10.7270/Q29C726C
					More data for this Ligand-Target Pair

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