Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'mastrangelo' and Initial = 'e'   

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
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	25	-43.1	460	n/a	n/a	n/a	n/a	7.5	23
Universita degli Studi di Milano					Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...				Bioorg Med Chem 17: 5834-56 (2009) Article DOI: 10.1016/j.bmc.2009.07.009 BindingDB Entry DOI: 10.7270/Q28W3BNV
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	61	-40.9	530	n/a	n/a	n/a	n/a	7.5	23
Universita degli Studi di Milano					Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...				Bioorg Med Chem 17: 5834-56 (2009) Article DOI: 10.1016/j.bmc.2009.07.009 BindingDB Entry DOI: 10.7270/Q28W3BNV
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM26205 ((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(2-ami...) Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CCN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	220	-37.6	250	n/a	n/a	n/a	n/a	7.5	22
University of Milano					Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...				J Mol Biol 384: 673-89 (2008) Article DOI: 10.1016/j.jmb.2008.09.064 BindingDB Entry DOI: 10.7270/Q2NG4NZ8
					More data for this Ligand-Target Pair				3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM26203 ((3S,6S,7S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphe...) Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	250	-37.3	270	n/a	n/a	n/a	n/a	7.5	22
University of Milano					Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...				J Mol Biol 384: 673-89 (2008) Article DOI: 10.1016/j.jmb.2008.09.064 BindingDB Entry DOI: 10.7270/Q2NG4NZ8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Dengue virus)	BDBM50464499 (CHEMBL4288319) Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12| Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	252	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of GTP as substrate assessed as free enzyme after 1 hr in presence of ss-RNA P...				Eur J Med Chem 143: 1667-1676 (2018) Article DOI: 10.1016/j.ejmech.2017.10.064 BindingDB Entry DOI: 10.7270/Q26M39GT
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	420	-36.0	460	n/a	n/a	n/a	n/a	7.5	22
University of Milano					Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...				J Mol Biol 384: 673-89 (2008) Article DOI: 10.1016/j.jmb.2008.09.064 BindingDB Entry DOI: 10.7270/Q2NG4NZ8
					More data for this Ligand-Target Pair				3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM26204 ((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(amino...) Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	870	-34.2	970	n/a	n/a	n/a	n/a	7.5	22
University of Milano					Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...				J Mol Biol 384: 673-89 (2008) Article DOI: 10.1016/j.jmb.2008.09.064 BindingDB Entry DOI: 10.7270/Q2NG4NZ8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Dengue virus)	BDBM50464499 (CHEMBL4288319) Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12| Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.54E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of ss-RNA PolyC as template assessed as free enzyme after 1 hr in presence of ...				Eur J Med Chem 143: 1667-1676 (2018) Article DOI: 10.1016/j.ejmech.2017.10.064 BindingDB Entry DOI: 10.7270/Q26M39GT
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus)	BDBM50464499 (CHEMBL4288319) Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12| Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of GTP as substrate assessed as enzyme-substrate complex after 1 hr in presenc...				Eur J Med Chem 143: 1667-1676 (2018) Article DOI: 10.1016/j.ejmech.2017.10.064 BindingDB Entry DOI: 10.7270/Q26M39GT
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus)	BDBM50464499 (CHEMBL4288319) Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12| Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of ss-RNA PolyC as template assessed as enzyme-substrate complex after 1 hr in...				Eur J Med Chem 143: 1667-1676 (2018) Article DOI: 10.1016/j.ejmech.2017.10.064 BindingDB Entry DOI: 10.7270/Q26M39GT
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401475 (CHEMBL2205248) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C62H86N12O12/c1-5-45(63-3)55(79)71-53-41(37-75)25-27-43-29-31-47(73(43)61(53)85)57(81)69-51(39-19-13-11-14-20-39)59(83)67-35-33-65-49(77)23-17-9-7-8-10-18-24-50(78)66-34-36-68-60(84)52(40-21-15-12-16-22-40)70-58(82)48-32-30-44-28-26-42(38-76)54(62(86)74(44)48)72-56(80)46(6-2)64-4/h11-16,19-22,41-48,51-54,63-64,75-76H,5-6,17-18,23-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t41-,42-,43+,44+,45+,46+,47+,48+,51+,52+,53+,54+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401484 (CHEMBL2204575) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCCCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C68H92N10O8/c1-5-53(69-3)63(81)75-61-49(35-37-51-39-41-55(77(51)67(61)85)65(83)73-59(45-25-15-11-16-26-45)46-27-17-12-18-28-46)43-71-57(79)33-23-9-7-8-10-24-34-58(80)72-44-50-36-38-52-40-42-56(78(52)68(86)62(50)76-64(82)54(6-2)70-4)66(84)74-60(47-29-19-13-20-30-47)48-31-21-14-22-32-48/h11-22,25-32,49-56,59-62,69-70H,5-10,23-24,33-44H2,1-4H3,(H,71,79)(H,72,80)(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t49-,50-,51+,52+,53+,54+,55+,56+,61+,62+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401483 (CHEMBL2204574) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C70H88N10O8/c1-5-55(71-3)65(83)77-63-51(37-39-53-41-43-57(79(53)69(63)87)67(85)75-61(47-27-17-13-18-28-47)48-29-19-14-20-30-48)45-73-59(81)35-25-11-9-7-8-10-12-26-36-60(82)74-46-52-38-40-54-42-44-58(80(54)70(88)64(52)78-66(84)56(6-2)72-4)68(86)76-62(49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,51-58,61-64,71-72H,5-6,11-12,25-26,35-46H2,1-4H3,(H,73,81)(H,74,82)(H,75,85)(H,76,86)(H,77,83)(H,78,84)/t51-,52-,53+,54+,55+,56+,57+,58+,63+,64+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401493 (CHEMBL2205246) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C58H88N10O13/c1-5-43(59-3)51(71)65-49-39(35-69)19-21-41-23-25-45(67(41)57(49)77)53(73)63-47(37-15-9-7-10-16-37)55(75)61-27-13-29-79-31-33-81-34-32-80-30-14-28-62-56(76)48(38-17-11-8-12-18-38)64-54(74)46-26-24-42-22-20-40(36-70)50(58(78)68(42)46)66-52(72)44(6-2)60-4/h7-12,15-18,39-50,59-60,69-70H,5-6,13-14,19-36H2,1-4H3,(H,61,75)(H,62,76)(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401477 (CHEMBL2204567) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C67H95N13O12/c1-5-52(68-3)61(83)74-59-47(22-25-50-27-29-54(79(50)66(59)88)63(85)72-57(44-16-10-7-11-17-44)45-18-12-8-13-19-45)32-33-70-56(82)31-24-49-42-78(77-76-49)35-37-91-39-41-92-40-38-90-36-34-71-65(87)58(46-20-14-9-15-21-46)73-64(86)55-30-28-51-26-23-48(43-81)60(67(89)80(51)55)75-62(84)53(6-2)69-4/h7-21,42,47-48,50-55,57-60,68-69,81H,5-6,22-41,43H2,1-4H3,(H,70,82)(H,71,87)(H,72,85)(H,73,86)(H,74,83)(H,75,84)/t47-,48-,50+,51+,52+,53+,54+,55+,58+,59+,60+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401489 (CHEMBL2204580) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCNc2c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c3ccccc3)c3ccccc3)c(=O)c2=O)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C68H86N12O10/c1-5-49(69-3)63(85)77-57-45(27-29-47-31-33-51(79(47)67(57)89)65(87)75-55(41-19-11-7-12-20-41)42-21-13-8-14-22-42)39-73-53(81)35-37-71-59-60(62(84)61(59)83)72-38-36-54(82)74-40-46-28-30-48-32-34-52(80(48)68(90)58(46)78-64(86)50(6-2)70-4)66(88)76-56(43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-26,45-52,55-58,69-72H,5-6,27-40H2,1-4H3,(H,73,81)(H,74,82)(H,75,87)(H,76,88)(H,77,85)(H,78,86)/t45-,46-,47+,48+,49+,50+,51+,52+,57+,58+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401485 (CHEMBL2204576) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)COCCOCCOCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C66H88N10O11/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80)/t47-,48-,49+,50+,51+,52+,53+,54+,59+,60+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401481 (CHEMBL2204572) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2cn(C[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c3ccccc3)c3ccccc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C61H76N12O7/c1-5-46(62-3)56(75)67-53-42(27-29-44-31-33-49(72(44)60(53)79)58(77)65-51(38-19-11-7-12-20-38)39-21-13-8-14-22-39)35-64-55(74)48-37-71(70-69-48)36-43-28-30-45-32-34-50(73(45)61(80)54(43)68-57(76)47(6-2)63-4)59(78)66-52(40-23-15-9-16-24-40)41-25-17-10-18-26-41/h7-26,37,42-47,49-54,62-63H,5-6,27-36H2,1-4H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t42-,43-,44+,45+,46+,47+,49+,50+,53+,54+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401492 (CHEMBL2204582) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C56H84N10O10/c1-5-41(57-3)49(69)63-47-37(33-67)23-25-39-27-29-43(65(39)55(47)75)51(71)61-45(35-19-13-11-14-20-35)53(73)59-31-17-9-7-8-10-18-32-60-54(74)46(36-21-15-12-16-22-36)62-52(72)44-30-28-40-26-24-38(34-68)48(56(76)66(40)44)64-50(70)42(6-2)58-4/h11-16,19-22,37-48,57-58,67-68H,5-10,17-18,23-34H2,1-4H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365839 (CHEMBL1957014) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cccc(C)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C38H49N5O3/c1-4-32(39-3)36(44)42-35-30(22-23-40-25-27-13-11-12-26(2)24-27)18-19-31-20-21-33(43(31)38(35)46)37(45)41-34(28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-17,24,30-35,39-40H,4,18-23,25H2,1-3H3,(H,41,45)(H,42,44)/t30-,31+,32+,33+,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365847 (CHEMBL1957024) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)C(F)(F)F)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C38H46F3N5O3/c1-3-31(42-2)35(47)45-34-28(22-23-43-24-25-14-17-29(18-15-25)38(39,40)41)16-19-30-20-21-32(46(30)37(34)49)36(48)44-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,42-43H,3,16,19-24H2,1-2H3,(H,44,48)(H,45,47)/t28-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365848 (CHEMBL1957023) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cc(F)cc(F)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H45F2N5O3/c1-3-31(40-2)35(45)43-34-27(18-19-41-23-24-20-28(38)22-29(39)21-24)14-15-30-16-17-32(44(30)37(34)47)36(46)42-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,20-22,27,30-34,40-41H,3,14-19,23H2,1-2H3,(H,42,46)(H,43,45)/t27-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365840 (CHEMBL1957013) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2C)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C38H49N5O3/c1-4-32(39-3)36(44)42-35-29(23-24-40-25-30-18-12-11-13-26(30)2)19-20-31-21-22-33(43(31)38(35)46)37(45)41-34(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h5-18,29,31-35,39-40H,4,19-25H2,1-3H3,(H,41,45)(H,42,44)/t29-,31+,32+,33+,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365838 (CHEMBL1957015) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(C)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C38H49N5O3/c1-4-32(39-3)36(44)42-35-30(23-24-40-25-27-17-15-26(2)16-18-27)19-20-31-21-22-33(43(31)38(35)46)37(45)41-34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,30-35,39-40H,4,19-25H2,1-3H3,(H,41,45)(H,42,44)/t30-,31+,32+,33+,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365836 (CHEMBL1957017) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cccc(Cl)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(21-22-40-24-25-11-10-16-29(38)23-25)17-18-30-19-20-32(43(30)37(34)46)36(45)41-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-16,23,28,30-34,39-40H,3,17-22,24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365846 (CHEMBL1957026) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(OC)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C38H49N5O4/c1-4-32(39-2)36(44)42-35-29(23-24-40-25-26-15-20-31(47-3)21-16-26)17-18-30-19-22-33(43(30)38(35)46)37(45)41-34(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-16,20-21,29-30,32-35,39-40H,4,17-19,22-25H2,1-3H3,(H,41,45)(H,42,44)/t29-,30+,32+,33+,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365837 (CHEMBL1957016) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2Cl)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-27(22-23-40-24-28-16-10-11-17-30(28)38)18-19-29-20-21-32(43(29)37(34)46)36(45)41-33(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,27,29,31-34,39-40H,3,18-24H2,1-2H3,(H,41,45)(H,42,44)/t27-,29+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365851 (CHEMBL1957019) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2F)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46FN5O3/c1-3-31(39-2)35(44)42-34-27(22-23-40-24-28-16-10-11-17-30(28)38)18-19-29-20-21-32(43(29)37(34)46)36(45)41-33(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,27,29,31-34,39-40H,3,18-24H2,1-2H3,(H,41,45)(H,42,44)/t27-,29+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365841 (CHEMBL575256) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365845 (CHEMBL1957105) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)[N+]([O-])=O)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46N6O5/c1-3-31(38-2)35(44)41-34-28(22-23-39-24-25-14-17-30(18-15-25)43(47)48)16-19-29-20-21-32(42(29)37(34)46)36(45)40-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28-29,31-34,38-39H,3,16,19-24H2,1-2H3,(H,40,45)(H,41,44)/t28-,29+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365835 (CHEMBL1957018) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(Cl)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46ClN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365844 (CHEMBL1957106) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)C(=O)OC)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C39H49N5O5/c1-4-32(40-2)36(45)43-35-29(23-24-41-25-26-15-17-30(18-16-26)39(48)49-3)19-20-31-21-22-33(44(31)38(35)47)37(46)42-34(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29,31-35,40-41H,4,19-25H2,1-3H3,(H,42,46)(H,43,45)/t29-,31+,32+,33+,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365849 (CHEMBL1957021) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(F)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46FN5O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365843 (CHEMBL1957107) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(N)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H48N6O3/c1-3-31(39-2)35(44)42-34-28(22-23-40-24-25-14-17-29(38)18-15-25)16-19-30-20-21-32(43(30)37(34)46)36(45)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-15,17-18,28,30-34,39-40H,3,16,19-24,38H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365850 (CHEMBL1957020) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cccc(F)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H46FN5O3/c1-3-31(39-2)35(44)42-34-28(21-22-40-24-25-11-10-16-29(38)23-25)17-18-30-19-20-32(43(30)37(34)46)36(45)41-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-16,23,28,30-34,39-40H,3,17-22,24H2,1-2H3,(H,41,45)(H,42,44)/t28-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401488 (CHEMBL2204579) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCc2cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@H](N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)C(=O)NC(c5ccccc5)c5ccccc5)nn4)cc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C86H114N16O8/c1-5-71(87-3)81(105)93-79-65(45-47-69-49-51-73(101(69)85(79)109)83(107)91-77(61-29-11-7-12-30-61)62-31-13-8-14-32-62)55-89-75(103)39-21-19-37-67-57-99(97-95-67)53-25-23-27-59-41-43-60(44-42-59)28-24-26-54-100-58-68(96-98-100)38-20-22-40-76(104)90-56-66-46-48-70-50-52-74(102(70)86(110)80(66)94-82(106)72(6-2)88-4)84(108)92-78(63-33-15-9-16-34-63)64-35-17-10-18-36-64/h7-18,29-36,41-44,57-58,65-66,69-74,77-80,87-88H,5-6,19-28,37-40,45-56H2,1-4H3,(H,89,103)(H,90,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106)/t65-,66-,69+,70+,71+,72+,73+,74+,79+,80+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401474 (CHEMBL2205247) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCCCNc1c(NCCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N23)c2ccccc2)c(=O)c1=O)c1ccccc1 |r| Show InChI InChI=1S/C62H90N12O12/c1-5-43(63-3)55(79)71-49-39(35-75)23-25-41-27-29-45(73(41)61(49)85)57(81)69-47(37-19-11-7-12-20-37)59(83)67-33-17-9-15-31-65-51-52(54(78)53(51)77)66-32-16-10-18-34-68-60(84)48(38-21-13-8-14-22-38)70-58(82)46-30-28-42-26-24-40(36-76)50(62(86)74(42)46)72-56(80)44(6-2)64-4/h7-8,11-14,19-22,39-50,63-66,75-76H,5-6,9-10,15-18,23-36H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365842 (CHEMBL1957022) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2cc(Cl)cc(Cl)c2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C37H45Cl2N5O3/c1-3-31(40-2)35(45)43-34-27(18-19-41-23-24-20-28(38)22-29(39)21-24)14-15-30-16-17-32(44(30)37(34)47)36(46)42-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,20-22,27,30-34,40-41H,3,14-19,23H2,1-2H3,(H,42,46)(H,43,45)/t27-,30+,31+,32+,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401482 (CHEMBL2204573) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCc2cn(C[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c3ccccc3)c3ccccc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C63H80N12O7/c1-5-49(64-3)58(77)69-56-44(27-30-47-32-34-51(74(47)62(56)81)60(79)67-54(40-19-11-7-12-20-40)41-21-13-8-14-22-41)37-66-53(76)36-29-46-39-73(72-71-46)38-45-28-31-48-33-35-52(75(48)63(82)57(45)70-59(78)50(6-2)65-4)61(80)68-55(42-23-15-9-16-24-42)43-25-17-10-18-26-43/h7-26,39,44-45,47-52,54-57,64-65H,5-6,27-38H2,1-4H3,(H,66,76)(H,67,79)(H,68,80)(H,69,77)(H,70,78)/t44-,45-,47+,48+,49+,50+,51+,52+,56+,57+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401487 (CHEMBL2204578) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCCC#CC#CCCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C73H94N10O8/c1-5-58(74-3)68(86)80-66-54(40-42-56-44-46-60(82(56)72(66)90)70(88)78-64(50-30-20-16-21-31-50)51-32-22-17-23-33-51)48-76-62(84)38-28-14-12-10-8-7-9-11-13-15-29-39-63(85)77-49-55-41-43-57-45-47-61(83(57)73(91)67(55)81-69(87)59(6-2)75-4)71(89)79-65(52-34-24-18-25-35-52)53-36-26-19-27-37-53/h16-27,30-37,54-61,64-67,74-75H,5-6,10,12-15,28-29,38-49H2,1-4H3,(H,76,84)(H,77,85)(H,78,88)(H,79,89)(H,80,86)(H,81,87)/t54-,55-,56+,57+,58+,59+,60+,61+,66+,67+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401479 (CHEMBL2204569) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NC[C@H]1CC[C@H]2CC[C@H](N2C(=O)[C@H]1NC(=O)[C@H](CC)NC)C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C65H93N11O14/c1-5-49(66-3)59(80)73-57-45(22-24-47-26-28-51(75(47)64(57)85)61(82)71-55(42-16-10-7-11-17-42)43-18-12-8-13-19-43)38-70-54(79)41-90-40-53(78)68-30-32-87-34-36-89-37-35-88-33-31-69-63(84)56(44-20-14-9-15-21-44)72-62(83)52-29-27-48-25-23-46(39-77)58(65(86)76(48)52)74-60(81)50(6-2)67-4/h7-21,45-52,55-58,66-67,77H,5-6,22-41H2,1-4H3,(H,68,78)(H,69,84)(H,70,79)(H,71,82)(H,72,83)(H,73,80)(H,74,81)/t45-,46-,47+,48+,49+,50+,51+,52+,56+,57+,58+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401480 (CHEMBL2204571) Show SMILES CN[C@@H](C)C(=O)N[C@@H]([C@H](C)OCC#CC#CCO[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1 |r| Show InChI InChI=1S/C46H60N14O6S2/c1-31(47-5)41(61)49-39(43(63)57-25-17-19-35(57)29-59-45(51-53-55-59)67-37-21-11-9-12-22-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-42(62)32(2)48-6)44(64)58-26-18-20-36(58)30-60-46(52-54-56-60)68-38-23-13-10-14-24-38/h9-14,21-24,31-36,39-40,47-48H,17-20,25-30H2,1-6H3,(H,49,61)(H,50,62)/t31-,32-,33-,34-,35-,36-,39-,40-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50365834 (CHEMBL1957025) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(cc2)C(C)(C)C)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C41H55N5O3/c1-6-34(42-5)38(47)45-37-31(25-26-43-27-28-17-20-32(21-18-28)41(2,3)4)19-22-33-23-24-35(46(33)40(37)49)39(48)44-36(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-18,20-21,31,33-37,42-43H,6,19,22-27H2,1-5H3,(H,44,48)(H,45,47)/t31-,33+,34+,35+,37+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
CISI scrl Curated by ChEMBL					Assay Description Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 22: 2204-8 (2012) Article DOI: 10.1016/j.bmcl.2012.01.098 BindingDB Entry DOI: 10.7270/Q2VT1SK5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401488 (CHEMBL2204579) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCc2cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@H](N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)C(=O)NC(c5ccccc5)c5ccccc5)nn4)cc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C86H114N16O8/c1-5-71(87-3)81(105)93-79-65(45-47-69-49-51-73(101(69)85(79)109)83(107)91-77(61-29-11-7-12-30-61)62-31-13-8-14-32-62)55-89-75(103)39-21-19-37-67-57-99(97-95-67)53-25-23-27-59-41-43-60(44-42-59)28-24-26-54-100-58-68(96-98-100)38-20-22-40-76(104)90-56-66-46-48-70-50-52-74(102(70)86(110)80(66)94-82(106)72(6-2)88-4)84(108)92-78(63-33-15-9-16-34-63)64-35-17-10-18-36-64/h7-18,29-36,41-44,57-58,65-66,69-74,77-80,87-88H,5-6,19-28,37-40,45-56H2,1-4H3,(H,89,103)(H,90,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106)/t65-,66-,69+,70+,71+,72+,73+,74+,79+,80+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401487 (CHEMBL2204578) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCCC#CC#CCCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C73H94N10O8/c1-5-58(74-3)68(86)80-66-54(40-42-56-44-46-60(82(56)72(66)90)70(88)78-64(50-30-20-16-21-31-50)51-32-22-17-23-33-51)48-76-62(84)38-28-14-12-10-8-7-9-11-13-15-29-39-63(85)77-49-55-41-43-57-45-47-61(83(57)73(91)67(55)81-69(87)59(6-2)75-4)71(89)79-65(52-34-24-18-25-35-52)53-36-26-19-27-37-53/h16-27,30-37,54-61,64-67,74-75H,5-6,10,12-15,28-29,38-49H2,1-4H3,(H,76,84)(H,77,85)(H,78,88)(H,79,89)(H,80,86)(H,81,87)/t54-,55-,56+,57+,58+,59+,60+,61+,66+,67+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401483 (CHEMBL2204574) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C70H88N10O8/c1-5-55(71-3)65(83)77-63-51(37-39-53-41-43-57(79(53)69(63)87)67(85)75-61(47-27-17-13-18-28-47)48-29-19-14-20-30-48)45-73-59(81)35-25-11-9-7-8-10-12-26-36-60(82)74-46-52-38-40-54-42-44-58(80(54)70(88)64(52)78-66(84)56(6-2)72-4)68(86)76-62(49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,51-58,61-64,71-72H,5-6,11-12,25-26,35-46H2,1-4H3,(H,73,81)(H,74,82)(H,75,85)(H,76,86)(H,77,83)(H,78,84)/t51-,52-,53+,54+,55+,56+,57+,58+,63+,64+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401476 (CHEMBL2205249) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNCc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CNCc5ccccc5)[C@H](NC(=O)[C@H](CC)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C78H102N16O6/c1-5-63(79-3)73(95)85-71-59(49-81-47-55-25-11-7-12-26-55)37-39-61-41-43-67(93(61)77(71)99)75(97)83-69(57-29-15-9-16-30-57)65-51-91(89-87-65)45-21-19-23-53-33-35-54(36-34-53)24-20-22-46-92-52-66(88-90-92)70(58-31-17-10-18-32-58)84-76(98)68-44-42-62-40-38-60(50-82-48-56-27-13-8-14-28-56)72(78(100)94(62)68)86-74(96)64(6-2)80-4/h7-18,25-36,51-52,59-64,67-72,79-82H,5-6,19-24,37-50H2,1-4H3,(H,83,97)(H,84,98)(H,85,95)(H,86,96)/t59-,60-,61+,62+,63+,64+,67+,68+,69+,70+,71+,72+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401478 (CHEMBL2204568) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCc1cn(C[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C66H93N13O12/c1-5-51(67-3)60(82)73-58-46(22-25-49-27-29-53(78(49)65(58)87)62(84)71-56(43-16-10-7-11-17-43)44-18-12-8-13-19-44)40-77-41-48(75-76-77)24-31-55(81)69-32-34-89-36-38-91-39-37-90-35-33-70-64(86)57(45-20-14-9-15-21-45)72-63(85)54-30-28-50-26-23-47(42-80)59(66(88)79(50)54)74-61(83)52(6-2)68-4/h7-21,41,46-47,49-54,56-59,67-68,80H,5-6,22-40,42H2,1-4H3,(H,69,81)(H,70,86)(H,71,84)(H,72,85)(H,73,82)(H,74,83)/t46-,47-,49+,50+,51+,52+,53+,54+,57+,58+,59+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50401490 (CHEMBL2204570) Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](Cn2cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn3nnnc3Sc3ccccc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C51H66N14O6S/c1-5-41(52)47(67)56-45-36(23-24-38-25-26-42(65(38)50(45)70)48(68)55-44(34-16-9-6-10-17-34)35-18-11-7-12-19-35)28-62-29-37(57-60-62)31-71-33(3)43(54-46(66)32(2)53-4)49(69)63-27-15-20-39(63)30-64-51(58-59-61-64)72-40-21-13-8-14-22-40/h6-14,16-19,21-22,29,32-33,36,38-39,41-45,53H,5,15,20,23-28,30-31,52H2,1-4H3,(H,54,66)(H,55,68)(H,56,67)/t32-,33+,36+,38-,39-,41-,42-,43-,45-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50401491 (CHEMBL2204581) Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Fondazione IRCCS Istituto Nazionale dei Tumori Curated by ChEMBL					Assay Description Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay				Bioorg Med Chem 20: 6709-23 (2012) Article DOI: 10.1016/j.bmc.2012.09.041 BindingDB Entry DOI: 10.7270/Q2P84D2Z
					More data for this Ligand-Target Pair				3D Structure (crystal)

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