Compile Data Set for Download or QSAR

Found 723 hits with Last Name = 'weber' and Initial = 'j'   

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
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells				J Nat Prod 60: 651-3 (1997) Article DOI: 10.1021/np960644d BindingDB Entry DOI: 10.7270/Q2ZC83R7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM50020192 (8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phen...) Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1 Show InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM81444 (CAS_185453 | NSC_185453 | WB 4101 | WB-4101) Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1 Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388975 (CHEMBL2063869) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r| Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388974 (CHEMBL2063868) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H28N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3-8,10-13,16,19,21,26H,9,14-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50388975 (CHEMBL2063869) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r| Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from cIAP1 BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388975 (CHEMBL2063869) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r| Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 [266-354] (Homo sapiens (Human))	BDBM17344 ((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	30	-42.5	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388969 (CHEMBL2063862) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H38N4O3/c1-19(2)25(31-26(33)20(3)29-4)28(35)32-17-11-16-24(32)27(34)30-18-23(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,19-20,23-25,29H,11,16-18H2,1-4H3,(H,30,34)(H,31,33)/t20-,24-,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388970 (CHEMBL2063863) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C30H40N4O3S/c1-21(31-2)28(35)33-27(24-16-10-5-11-17-24)30(37)34-20-38-19-26(34)29(36)32-18-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24-27,31H,5,10-11,16-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,26-,27-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388974 (CHEMBL2063868) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H28N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3-8,10-13,16,19,21,26H,9,14-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Complex of Baculoviral IAP repeat-containing protein 7 [1-159,S150G] and E3 ubiquitin-protein ligase XIAP [336-348] (Homo sapiens (Human))	BDBM17344 ((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	40	-41.8	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair				3D Structure (crystal)
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50388975 (CHEMBL2063869) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r| Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from cIAP2 BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 [266-354] (Homo sapiens (Human))	BDBM17345 ((3R,6S,9aR)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@H](C(=O)Nc1cc(C)nn1-c1ccccc1)C(C)(C)S2 |r| Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20+,21+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	50	-41.3	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM17344 ((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	50	-41.3	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
Complex of Baculoviral IAP repeat-containing protein 7 [1-159,S150G] and E3 ubiquitin-protein ligase XIAP [336-348] (Homo sapiens (Human))	BDBM17345 ((3R,6S,9aR)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@H](C(=O)Nc1cc(C)nn1-c1ccccc1)C(C)(C)S2 |r| Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20+,21+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	50	-41.3	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair				3D Structure (crystal)
Max-like protein X (Homo sapiens (Human))	BDBM50388968 (CHEMBL2063866) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H42N4O3/c1-22(32-2)29(36)34-28(25-17-10-5-11-18-25)31(38)35-20-12-19-27(35)30(37)33-21-26(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-4,6-9,13-16,22,25-28,32H,5,10-12,17-21H2,1-2H3,(H,33,37)(H,34,36)/t22-,27-,28-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 [252-340] (Homo sapiens (Human))	BDBM17344 ((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	70	-40.4	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM25761 (Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...) Show SMILES CC(C)NCC(O)COc1cccc2ccccc12 Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388972 (CHEMBL2063865) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C30H42N4O5/c1-20(2)27(33-28(37)21(3)31-17-24(36)19-35)30(39)34-16-10-15-26(34)29(38)32-18-25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,20-21,24-27,31,35-36H,10,15-19H2,1-3H3,(H,32,38)(H,33,37)/t21-,24-,26-,27-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt 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
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388973 (CHEMBL2063867) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H35ClN4O3/c1-16(26-2)22(30)28-21(18-7-4-3-5-8-18)24(32)29-14-6-9-20(29)23(31)27-15-17-10-12-19(25)13-11-17/h10-13,16,18,20-21,26H,3-9,14-15H2,1-2H3,(H,27,31)(H,28,30)/t16-,20-,21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 [266-354] (Homo sapiens (Human))	BDBM17347 ((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	110	-39.3	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388975 (CHEMBL2063869) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r| Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR2 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM50007406 (1-(3-(trifluoromethyl)phenyl)piperazine | 1-(3-Tri...) Show SMILES FC(F)(F)c1cccc(c1)N1CCNCC1 Show InChI InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 [252-340] (Homo sapiens (Human))	BDBM17345 ((3R,6S,9aR)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@H](C(=O)Nc1cc(C)nn1-c1ccccc1)C(C)(C)S2 |r| Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20+,21+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	130	-38.9	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
Complex of Baculoviral IAP repeat-containing protein 7 [1-159,S150G] and E3 ubiquitin-protein ligase XIAP [336-348] (Homo sapiens (Human))	BDBM17346 ((3R,6S,9aS)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...) Show SMILES [H][C@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@H](C(=O)Nc1cc(C)nn1-c1ccccc1)C(C)(C)S2 |r| Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20-,21+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	190	-38.0	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388970 (CHEMBL2063863) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C30H40N4O3S/c1-21(31-2)28(35)33-27(24-16-10-5-11-17-24)30(37)34-20-38-19-26(34)29(36)32-18-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24-27,31H,5,10-11,16-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,26-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50502344 (Talinolol) Show SMILES CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1 Show InChI InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University of Frankfurt Curated by ChEMBL					Assay Description Binding affinity to beta1 adrenergic receptor (unknown origin) by radioligand binding assay				ACS Med Chem Lett 10: 899-903 (2019) Article DOI: 10.1021/acsmedchemlett.9b00075 BindingDB Entry DOI: 10.7270/Q2R214M7
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM17347 ((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	270	-37.1	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
Complex of Baculoviral IAP repeat-containing protein 7 [1-159,S150G] and E3 ubiquitin-protein ligase XIAP [336-348] (Homo sapiens (Human))	BDBM17347 ((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	280	-37.0	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair				3D Structure (docked)
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388968 (CHEMBL2063866) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H42N4O3/c1-22(32-2)29(36)34-28(25-17-10-5-11-18-25)31(38)35-20-12-19-27(35)30(37)33-21-26(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-4,6-9,13-16,22,25-28,32H,5,10-12,17-21H2,1-2H3,(H,33,37)(H,34,36)/t22-,27-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388969 (CHEMBL2063862) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H38N4O3/c1-19(2)25(31-26(33)20(3)29-4)28(35)32-17-11-16-24(32)27(34)30-18-23(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,19-20,23-25,29H,11,16-18H2,1-4H3,(H,30,34)(H,31,33)/t20-,24-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Max-like protein X (Homo sapiens (Human))	BDBM50388971 (CHEMBL2063864) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H42N4O3/c1-21(2)28(34-29(36)22(3)32-19-23-16-17-23)31(38)35-18-10-15-27(35)30(37)33-20-26(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,21-23,26-28,32H,10,15-20H2,1-3H3,(H,33,37)(H,34,36)/t22-,27-,28-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 [252-340] (Homo sapiens (Human))	BDBM17347 ((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	490	-35.7	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
Complex of Baculoviral IAP repeat-containing protein 7 [1-159,S150G] and E3 ubiquitin-protein ligase XIAP [336-348] (Homo sapiens (Human))	BDBM17341 ((2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C41H71N11O14/c1-7-21(4)32(51-38(62)28-12-10-18-52(28)40(64)31(20(2)3)50-33(57)22(5)43)39(63)45-23(6)34(58)46-25(13-15-29(44)54)36(60)47-24(11-8-9-17-42)35(59)49-27(19-53)37(61)48-26(41(65)66)14-16-30(55)56/h20-28,31-32,53H,7-19,42-43H2,1-6H3,(H2,44,54)(H,45,63)(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,50,57)(H,51,62)(H,55,56)(H,65,66)/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	500	-35.6	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM25028 (4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...) Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1 Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	580	-35.6	n/a	n/a	n/a	n/a	n/a	7.5	25
Piramed Pharma					Assay Description Mammalian target of rapamycin (mTOR) was assayed by monitoring phosphorylation of GFP-4EBP using a homogeneous time-resolved fluorescence resonance e...				J Med Chem 51: 5522-32 (2008) Article DOI: 10.1021/jm800295d BindingDB Entry DOI: 10.7270/Q2222S23
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM17341 ((2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C41H71N11O14/c1-7-21(4)32(51-38(62)28-12-10-18-52(28)40(64)31(20(2)3)50-33(57)22(5)43)39(63)45-23(6)34(58)46-25(13-15-29(44)54)36(60)47-24(11-8-9-17-42)35(59)49-27(19-53)37(61)48-26(41(65)66)14-16-30(55)56/h20-28,31-32,53H,7-19,42-43H2,1-6H3,(H2,44,54)(H,45,63)(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,50,57)(H,51,62)(H,55,56)(H,65,66)/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	670	-34.9	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388973 (CHEMBL2063867) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H35ClN4O3/c1-16(26-2)22(30)28-21(18-7-4-3-5-8-18)24(32)29-14-6-9-20(29)23(31)27-15-17-10-12-19(25)13-11-17/h10-13,16,18,20-21,26H,3-9,14-15H2,1-2H3,(H,27,31)(H,28,30)/t16-,20-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM17345 ((3R,6S,9aR)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...) Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@H](C(=O)Nc1cc(C)nn1-c1ccccc1)C(C)(C)S2 |r| Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20+,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	770	-34.5	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388972 (CHEMBL2063865) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C30H42N4O5/c1-20(2)27(33-28(37)21(3)31-17-24(36)19-35)30(39)34-16-10-15-26(34)29(38)32-18-25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,20-21,24-27,31,35-36H,10,15-19H2,1-3H3,(H,32,38)(H,33,37)/t21-,24-,26-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM78940 (METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...) Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1 Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50502344 (Talinolol) Show SMILES CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1 Show InChI InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University of Frankfurt Curated by ChEMBL					Assay Description Binding affinity to beta2 adrenergic receptor (unknown origin) by radioligand binding assay				ACS Med Chem Lett 10: 899-903 (2019) Article DOI: 10.1021/acsmedchemlett.9b00075 BindingDB Entry DOI: 10.7270/Q2R214M7
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM17346 ((3R,6S,9aS)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...) Show SMILES [H][C@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@H](C(=O)Nc1cc(C)nn1-c1ccccc1)C(C)(C)S2 |r| Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.34E+3	-31.8	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM17348 ((3R,6S,9aS)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...) Show SMILES [H][C@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	-31.2	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair
Complex of Baculoviral IAP repeat-containing protein 7 [1-159,S150G] and E3 ubiquitin-protein ligase XIAP [336-348] (Homo sapiens (Human))	BDBM17348 ((3R,6S,9aS)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...) Show SMILES [H][C@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.19E+3	-30.4	n/a	n/a	n/a	n/a	n/a	7.2	22
Genentech					Assay Description Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...				ACS Chem Biol 1: 525-33 (2006) Article DOI: 10.1021/cb600276q BindingDB Entry DOI: 10.7270/Q2G15Z34
					More data for this Ligand-Target Pair				3D Structure (docked)
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50388971 (CHEMBL2063864) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H42N4O3/c1-21(2)28(34-29(36)22(3)32-19-23-16-17-23)31(38)35-18-10-15-27(35)30(37)33-20-26(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,21-23,26-28,32H,10,15-20H2,1-3H3,(H,33,37)(H,34,36)/t22-,27-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM55121 (3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...) Show SMILES NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50246936 ((-)-(S)-Propranolol | 1-(ISOPROPYLAMINO)-3-(1-NAPH...) Show SMILES CC(C)NC[C@H](O)COc1cccc2ccccc12 |r| Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells				J Nat Prod 60: 651-3 (1997) Article DOI: 10.1021/np960644d BindingDB Entry DOI: 10.7270/Q2ZC83R7
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50388975 (CHEMBL2063869) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r| Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Displacement of AVPFAK(5-FAM)K (Hid-FAM) from cIAP2 BIR2 domain after 30 mins by fluorescence polarization-based competition assay				J Med Chem 55: 4101-13 (2012) Article DOI: 10.1021/jm300060k BindingDB Entry DOI: 10.7270/Q2HQ410F
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (RABBIT)	BDBM50194429 ((-)-parthenolide | (1aR,7aS,10aS,10bS,Z)-1a,5-dime...) Show SMILES C\C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 |r,t:1| Show InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montana Curated by PDSP Ki Database									Comp Biochem Physiol C, Pharmacol Toxicol Endocrinol 117: 19-24 (1997) Article DOI: 10.1016/s0742-8413(97)00614-2 BindingDB Entry DOI: 10.7270/Q2PV6HWK
					More data for this Ligand-Target Pair

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