Compile Data Set for Download or QSAR

Found 4305 hits for UniProtKB: P04626   

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
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50236369 ((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...) Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1 Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherches Curated by ChEMBL					Assay Description Inhibition of erbB2				Bioorg Med Chem Lett 18: 1799-803 (2008) Article DOI: 10.1016/j.bmcl.2008.02.035 BindingDB Entry DOI: 10.7270/Q23T9H0F
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50238177 (CHEMBL4098072) Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	142	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00213 BindingDB Entry DOI: 10.7270/Q2BG2T07
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50555575 (C-18112003-G | GNS-1480 | GNS1480 | JNJ-73841937-A...) Show SMILES COc1cc(N2CCOCC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-n1cc(CN(C)C)c(n1)-c1ccccc1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	437	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00213 BindingDB Entry DOI: 10.7270/Q2BG2T07
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50402020 (CHEMBL2205426) Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant ERBB2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP				Bioorg Med Chem Lett 22: 7615-22 (2012) Article DOI: 10.1016/j.bmcl.2012.10.009 BindingDB Entry DOI: 10.7270/Q2XK8GQ3
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50224883 (7-chloro-3-oxo-8-[(thiazol-5-ylmethyl)-amino]-11,1...) Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3 Show InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of ERBB2				Bioorg Med Chem Lett 17: 6593-601 (2007) Article DOI: 10.1016/j.bmcl.2007.09.063 BindingDB Entry DOI: 10.7270/Q2X067WT
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50390489 (CHEMBL2071602) Show SMILES CN(C)c1ccc(\C=C\c2ccc3ncnc(NCc4ccccc4)c3c2)cc1 Show InChI InChI=1S/C25H24N4/c1-29(2)22-13-10-19(11-14-22)8-9-20-12-15-24-23(16-20)25(28-18-27-24)26-17-21-6-4-3-5-7-21/h3-16,18H,17H2,1-2H3,(H,26,27,28)/b9-8+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by ChEMBL					Assay Description Inhibition of ERBB2 autophosphorylation Thr 1139 residue in human BT474 cells at 2 to 14 uM after 12 hrs by fluorescence assay				Bioorg Med Chem Lett 22: 5532-5 (2012) Article DOI: 10.1016/j.bmcl.2012.07.034 BindingDB Entry DOI: 10.7270/Q2N017MV
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50326046 ((2S,5S,8S,11R,14R,17S)-17,21-diamino-8-(4-hydroxyb...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(O)=O |r| Show InChI InChI=1S/C30H49N7O9S2/c1-16(2)11-21(30(45)46)34-27(42)22(13-38)35-26(41)20(12-17-6-8-18(39)9-7-17)33-28(43)24(15-48)37-29(44)23(14-47)36-25(40)19(32)5-3-4-10-31/h6-9,16,19-24,38-39,47-48H,3-5,10-15,31-32H2,1-2H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)(H,37,44)(H,45,46)/t19-,20-,21-,22-,23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Molecular Biology, Medical Research Council Curated by ChEMBL					Assay Description Binding affinity to ErbB-2				Nat Chem Biol 5: 502-7 (2009) Article DOI: 10.1038/nchembio.184 BindingDB Entry DOI: 10.7270/Q2Z60P9P
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50395892 (CHEMBL2163772) Show SMILES Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1 Show InChI InChI=1S/C17H11NO3/c19-11-6-7-14-12(8-11)16-15(10-4-2-1-3-5-10)13(20)9-18-17(16)21-14/h1-9,19-20H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Martin-Luther University Halle-Wittenberg Curated by ChEMBL					Assay Description Inhibition of ERBB2				Bioorg Med Chem Lett 22: 6914-8 (2012) Article DOI: 10.1016/j.bmcl.2012.09.006 BindingDB Entry DOI: 10.7270/Q2M61MC1
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304254 (US10143695, Compound 78) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O |r,c:57| Show InChI InChI=1S/C46H43N11O7/c1-53-23-29(18-36(53)43(59)49-30-19-37(54(2)24-30)46(62)56-14-13-27-16-28(47)11-12-34(27)56)50-44(60)42-52-40(25-55(42)3)51-41(58)10-7-15-64-39-21-33-32(20-38(39)63-4)45(61)57-31(22-48-33)17-26-8-5-6-9-35(26)57/h5-6,8-9,11-14,16,18-25,31H,7,10,15,17,47H2,1-4H3,(H,49,59)(H,50,60)(H,51,58)/t31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM13530 (4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...) Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114502 BindingDB Entry DOI: 10.7270/Q2K64P50
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304255 (US10143695, Compound 79) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C42H42N12O7/c1-23-11-28-18-44-30-16-35(34(60-5)15-29(30)41(58)53(28)19-23)61-10-6-7-37(55)48-36-22-52(4)38(49-36)40(57)47-26-13-32(50(2)20-26)39(56)46-27-14-33(51(3)21-27)42(59)54-31-9-8-25(43)12-24(31)17-45-54/h8-9,12-18,20-22,28H,1,6-7,10-11,19,43H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50606784 (CHEMBL5221067) Show SMILES O=C(CNc1n[nH]c2ncccc12)Nc1sc2CCCCc2c1C#N Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114502 BindingDB Entry DOI: 10.7270/Q2K64P50
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304241 (US10143695, Compound 8A) Show SMILES COC(=O)c1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42| Show InChI InChI=1S/C45H44N10O9/c1-25-14-30-20-46-32-19-37(36(62-5)18-31(32)43(59)55(30)21-25)64-13-7-8-39(56)49-38-24-53(4)40(50-38)42(58)48-28-16-34(51(2)22-28)41(57)47-29-17-35(52(3)23-29)44(60)54-12-11-26-15-27(45(61)63-6)9-10-33(26)54/h9-12,15-20,22-24,30H,1,7-8,13-14,21H2,2-6H3,(H,47,57)(H,48,58)(H,49,56)/t30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304234 (US10143695, Compound 8) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C43H43N11O7/c1-24-13-29-19-45-31-18-36(35(60-5)17-30(31)42(58)54(29)20-24)61-12-6-7-38(55)48-37-23-52(4)39(49-37)41(57)47-27-15-33(50(2)21-27)40(56)46-28-16-34(51(3)22-28)43(59)53-11-10-25-14-26(44)8-9-32(25)53/h8-11,14-19,21-23,29H,1,6-7,12-13,20,44H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304240 (US10143695, Compound 7A) Show SMILES COc1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:40| Show InChI InChI=1S/C44H44N10O8/c1-25-14-29-20-45-32-19-37(36(61-6)18-31(32)43(58)54(29)21-25)62-13-7-8-39(55)48-38-24-52(4)40(49-38)42(57)47-27-16-34(50(2)22-27)41(56)46-28-17-35(51(3)23-28)44(59)53-12-11-26-15-30(60-5)9-10-33(26)53/h9-12,15-20,22-24,29H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50604493 (CHEMBL5178703) Show SMILES CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)C(\F)=C\[C@H]1CCCN1C |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00710 BindingDB Entry DOI: 10.7270/Q2CC14RQ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304245 (US10143695, Compound 28) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C42H42N12O7/c1-23-11-28-18-44-30-16-35(34(60-5)15-29(30)41(58)53(28)19-23)61-10-6-7-37(55)48-36-22-52(4)38(49-36)40(57)47-26-13-32(50(2)20-26)39(56)46-27-14-33(51(3)21-27)42(59)54-31-12-25(43)9-8-24(31)17-45-54/h8-9,12-18,20-22,28H,1,6-7,10-11,19,43H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304257 (US10143695, Compound 83) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(CN)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58| Show InChI InChI=1S/C44H45N11O7/c1-25-13-30-20-46-32-18-37(36(61-5)17-31(32)43(59)55(30)21-25)62-12-6-7-39(56)49-38-24-53(4)40(50-38)42(58)48-28-15-34(51(2)22-28)41(57)47-29-16-35(52(3)23-29)44(60)54-11-10-27-14-26(19-45)8-9-33(27)54/h8-11,14-18,20,22-24,30H,1,6-7,12-13,19,21,45H2,2-5H3,(H,47,57)(H,48,58)(H,49,56)/t30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304242 (US10143695, Compound 19) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(SC)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58| Show InChI InChI=1S/C44H44N10O7S/c1-25-14-29-20-45-32-19-37(36(60-5)18-31(32)43(58)54(29)21-25)61-13-7-8-39(55)48-38-24-52(4)40(49-38)42(57)47-27-16-34(50(2)22-27)41(56)46-28-17-35(51(3)23-28)44(59)53-12-11-26-15-30(62-6)9-10-33(26)53/h9-12,15-20,22-24,29H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304246 (US10143695, Compound 13A) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C43H43N11O7/c1-24-13-29-19-45-31-18-36(35(60-5)17-30(31)42(58)54(29)20-24)61-12-6-7-38(55)48-37-23-52(4)39(49-37)41(57)47-27-15-33(50(2)21-27)40(56)46-28-16-34(51(3)22-28)43(59)53-11-10-25-8-9-26(44)14-32(25)53/h8-11,14-19,21-23,29H,1,6-7,12-13,20,44H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304254 (US10143695, Compound 78) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O |r,c:57| Show InChI InChI=1S/C46H43N11O7/c1-53-23-29(18-36(53)43(59)49-30-19-37(54(2)24-30)46(62)56-14-13-27-16-28(47)11-12-34(27)56)50-44(60)42-52-40(25-55(42)3)51-41(58)10-7-15-64-39-21-33-32(20-38(39)63-4)45(61)57-31(22-48-33)17-26-8-5-6-9-35(26)57/h5-6,8-9,11-14,16,18-25,31H,7,10,15,17,47H2,1-4H3,(H,49,59)(H,50,60)(H,51,58)/t31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304240 (US10143695, Compound 7A) Show SMILES COc1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:40| Show InChI InChI=1S/C44H44N10O8/c1-25-14-29-20-45-32-19-37(36(61-6)18-31(32)43(58)54(29)21-25)62-13-7-8-39(55)48-38-24-52(4)40(49-38)42(57)47-27-16-34(50(2)22-27)41(56)46-28-17-35(51(3)23-28)44(59)53-12-11-26-15-30(60-5)9-10-33(26)53/h9-12,15-20,22-24,29H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304247 (US10143695, Compound 48) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1nc(cs1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:56| Show InChI InChI=1S/C42H40N10O7S/c1-23-12-28-18-44-30-17-36(35(58-4)16-29(30)40(56)52(28)19-23)59-11-5-6-37(53)48-42-47-31(22-60-42)38(54)45-26-14-33(49(2)20-26)39(55)46-27-15-34(50(3)21-27)41(57)51-10-9-24-13-25(43)7-8-32(24)51/h7-10,13-18,20-22,28H,1,5-6,11-12,19,43H2,2-4H3,(H,45,54)(H,46,55)(H,47,48,53)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304255 (US10143695, Compound 79) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C42H42N12O7/c1-23-11-28-18-44-30-16-35(34(60-5)15-29(30)41(58)53(28)19-23)61-10-6-7-37(55)48-36-22-52(4)38(49-36)40(57)47-26-13-32(50(2)20-26)39(56)46-27-14-33(51(3)21-27)42(59)54-31-9-8-25(43)12-24(31)17-45-54/h8-9,12-18,20-22,28H,1,6-7,10-11,19,43H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM581371 (US11505527, Compound 4j) Show SMILES Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1C(C(=O)c2ccccc2)=C(N)NC2=C1C(=O)CC(C)(C)C2 |c:32,t:28| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description An in vitro kinase assay was performed to evaluate the kinase suppression activity of the most promising cytotoxic candidates 4b, 4j against four dif...				Citation and Details BindingDB Entry DOI: 10.7270/Q25B06BK
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304242 (US10143695, Compound 19) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(SC)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58| Show InChI InChI=1S/C44H44N10O7S/c1-25-14-29-20-45-32-19-37(36(60-5)18-31(32)43(58)54(29)21-25)61-13-7-8-39(55)48-38-24-52(4)40(49-38)42(57)47-27-16-34(50(2)22-27)41(56)46-28-17-35(51(3)23-28)44(59)53-12-11-26-15-30(62-6)9-10-33(26)53/h9-12,15-20,22-24,29H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304235 (US10143695, Compound 12) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)n3ccc4cc(N)ccc34)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:47| Show InChI InChI=1S/C37H37N9O6/c1-21-12-25-17-39-27-16-31(30(51-4)15-26(27)36(49)46(25)18-21)52-11-5-6-33(47)41-32-20-44(3)34(42-32)35(48)40-24-14-29(43(2)19-24)37(50)45-10-9-22-13-23(38)7-8-28(22)45/h7-10,13-17,19-20,25H,1,5-6,11-12,18,38H2,2-4H3,(H,40,48)(H,41,47)/t25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50604493 (CHEMBL5178703) Show SMILES CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)C(\F)=C\[C@H]1CCCN1C |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00710 BindingDB Entry DOI: 10.7270/Q2CC14RQ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50604493 (CHEMBL5178703) Show SMILES CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)C(\F)=C\[C@H]1CCCN1C |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00710 BindingDB Entry DOI: 10.7270/Q2CC14RQ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304234 (US10143695, Compound 8) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C43H43N11O7/c1-24-13-29-19-45-31-18-36(35(60-5)17-30(31)42(58)54(29)20-24)61-12-6-7-38(55)48-37-23-52(4)39(49-37)41(57)47-27-15-33(50(2)21-27)40(56)46-28-16-34(51(3)22-28)43(59)53-11-10-25-14-26(44)8-9-32(25)53/h8-11,14-19,21-23,29H,1,6-7,12-13,20,44H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50182688 (CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...) Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells				J Med Chem 49: 1475-85 (2006) Article DOI: 10.1021/jm050936o BindingDB Entry DOI: 10.7270/Q2ZS2X96
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50030383 (CHEMBL3344216) Show SMILES CN(C)[C@H](CS(C)(=O)=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 |r| Show InChI InChI=1S/C30H28ClFN4O4S/c1-36(2)26(17-41(3,37)38)29-12-11-27(40-29)20-7-9-25-23(14-20)30(34-18-33-25)35-22-8-10-28(24(31)15-22)39-16-19-5-4-6-21(32)13-19/h4-15,18,26H,16-17H2,1-3H3,(H,33,34,35)/t26-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Southeast University Curated by ChEMBL					Assay Description Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method				Eur J Med Chem 87: 631-42 (2014) Article DOI: 10.1016/j.ejmech.2014.10.006 BindingDB Entry DOI: 10.7270/Q25B043M
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50182684 (CHEMBL437890 | N-[4-[(3-bromo-4-fluorophenyl)amino...) Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1 Show InChI InChI=1S/C23H23BrFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA				J Med Chem 49: 1475-85 (2006) Article DOI: 10.1021/jm050936o BindingDB Entry DOI: 10.7270/Q2ZS2X96
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304241 (US10143695, Compound 8A) Show SMILES COC(=O)c1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42| Show InChI InChI=1S/C45H44N10O9/c1-25-14-30-20-46-32-19-37(36(62-5)18-31(32)43(59)55(30)21-25)64-13-7-8-39(56)49-38-24-53(4)40(50-38)42(58)48-28-16-34(51(2)22-28)41(57)47-29-17-35(52(3)23-29)44(60)54-12-11-26-15-27(45(61)63-6)9-10-33(26)54/h9-12,15-20,22-24,30H,1,7-8,13-14,21H2,2-6H3,(H,47,57)(H,48,58)(H,49,56)/t30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50604493 (CHEMBL5178703) Show SMILES CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)C(\F)=C\[C@H]1CCCN1C |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00710 BindingDB Entry DOI: 10.7270/Q2CC14RQ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM16673 (4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description An in vitro kinase assay was performed to evaluate the kinase suppression activity of the most promising cytotoxic candidates 4b, 4j against four dif...				Citation and Details BindingDB Entry DOI: 10.7270/Q25B06BK
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304259 (US10143695, Compound 85) Show SMILES COC(=O)c1cnc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:42| Show InChI InChI=1S/C44H43N11O9/c1-24-12-29-19-45-31-17-35(34(62-5)16-30(31)42(59)55(29)20-24)64-11-7-8-37(56)49-36-23-53(4)39(50-36)41(58)48-27-14-32(51(2)21-27)40(57)47-28-15-33(52(3)22-28)43(60)54-10-9-25-13-26(44(61)63-6)18-46-38(25)54/h9-10,13-19,21-23,29H,1,7-8,11-12,20H2,2-6H3,(H,47,57)(H,48,58)(H,49,56)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304242 (US10143695, Compound 19) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(SC)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:58| Show InChI InChI=1S/C44H44N10O7S/c1-25-14-29-20-45-32-19-37(36(60-5)18-31(32)43(58)54(29)21-25)61-13-7-8-39(55)48-38-24-52(4)40(49-38)42(57)47-27-16-34(50(2)22-27)41(56)46-28-17-35(51(3)23-28)44(59)53-12-11-26-15-30(62-6)9-10-33(26)53/h9-12,15-20,22-24,29H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304245 (US10143695, Compound 28) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C42H42N12O7/c1-23-11-28-18-44-30-16-35(34(60-5)15-29(30)41(58)53(28)19-23)61-10-6-7-37(55)48-36-22-52(4)38(49-36)40(57)47-26-13-32(50(2)20-26)39(56)46-27-14-33(51(3)21-27)42(59)54-31-12-25(43)9-8-24(31)17-45-54/h8-9,12-18,20-22,28H,1,6-7,10-11,19,43H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM581370 (US11505527, Compound 4b) Show SMILES CCOC(=O)C1=C(NC2=C(C1c1ccc(cc1)S(=O)(=O)c1ccccc1)C(=O)CC(C)(C)C2)C(F)(F)F |c:8,t:5| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description An in vitro kinase assay was performed to evaluate the kinase suppression activity of the most promising cytotoxic candidates 4b, 4j against four dif...				Citation and Details BindingDB Entry DOI: 10.7270/Q25B06BK
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304240 (US10143695, Compound 7A) Show SMILES COc1ccc2n(ccc2c1)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC)cn3C)cn2C)cn1C |r,c:40| Show InChI InChI=1S/C44H44N10O8/c1-25-14-29-20-45-32-19-37(36(61-6)18-31(32)43(58)54(29)21-25)62-13-7-8-39(55)48-38-24-52(4)40(49-38)42(57)47-27-16-34(50(2)22-27)41(56)46-28-17-35(51(3)23-28)44(59)53-12-11-26-15-30(60-5)9-10-33(26)53/h9-12,15-20,22-24,29H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304254 (US10143695, Compound 78) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O |r,c:57| Show InChI InChI=1S/C46H43N11O7/c1-53-23-29(18-36(53)43(59)49-30-19-37(54(2)24-30)46(62)56-14-13-27-16-28(47)11-12-34(27)56)50-44(60)42-52-40(25-55(42)3)51-41(58)10-7-15-64-39-21-33-32(20-38(39)63-4)45(61)57-31(22-48-33)17-26-8-5-6-9-35(26)57/h5-6,8-9,11-14,16,18-25,31H,7,10,15,17,47H2,1-4H3,(H,49,59)(H,50,60)(H,51,58)/t31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.630	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304255 (US10143695, Compound 79) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ncc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C42H42N12O7/c1-23-11-28-18-44-30-16-35(34(60-5)15-29(30)41(58)53(28)19-23)61-10-6-7-37(55)48-36-22-52(4)38(49-36)40(57)47-26-13-32(50(2)20-26)39(56)46-27-14-33(51(3)21-27)42(59)54-31-9-8-25(43)12-24(31)17-45-54/h8-9,12-18,20-22,28H,1,6-7,10-11,19,43H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.660	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304258 (US10143695, Compound 84) Show SMILES Cn1cc(NC(=O)c2nc(NC(=O)CCCOc3cc4N=C[C@@H]5CC(=C)CN5C(=O)c4cc3O)cn2C)cc1C(=O)Nc1cnc2[nH]ccc2c1 |r,c:20| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.660	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304244 (US10143695, Compound 11A) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5c(N)cccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C43H43N11O7/c1-24-14-27-19-45-31-18-36(35(60-5)17-29(31)42(58)54(27)20-24)61-13-7-10-38(55)48-37-23-52(4)39(49-37)41(57)47-25-15-33(50(2)21-25)40(56)46-26-16-34(51(3)22-26)43(59)53-12-11-28-30(44)8-6-9-32(28)53/h6,8-9,11-12,15-19,21-23,27H,1,7,10,13-14,20,44H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304247 (US10143695, Compound 48) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1nc(cs1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5cc(N)ccc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:56| Show InChI InChI=1S/C42H40N10O7S/c1-23-12-28-18-44-30-17-36(35(58-4)16-29(30)40(56)52(28)19-23)59-11-5-6-37(53)48-42-47-31(22-60-42)38(54)45-26-14-33(49(2)20-26)39(55)46-27-15-34(50(3)21-27)41(57)51-10-9-24-13-25(43)7-8-32(24)51/h7-10,13-18,20-22,28H,1,5-6,11-12,19,43H2,2-4H3,(H,45,54)(H,46,55)(H,47,48,53)/t28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50182688 (CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...) Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA				J Med Chem 49: 1475-85 (2006) Article DOI: 10.1021/jm050936o BindingDB Entry DOI: 10.7270/Q2ZS2X96
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50182697 (CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...) Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1 Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA				J Med Chem 49: 1475-85 (2006) Article DOI: 10.1021/jm050936o BindingDB Entry DOI: 10.7270/Q2ZS2X96
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304246 (US10143695, Compound 13A) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)Nc3cc(C(=O)n4ccc5ccc(N)cc45)n(C)c3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:57| Show InChI InChI=1S/C43H43N11O7/c1-24-13-29-19-45-31-18-36(35(60-5)17-30(31)42(58)54(29)20-24)61-12-6-7-38(55)48-37-23-52(4)39(49-37)41(57)47-27-15-33(50(2)21-27)40(56)46-28-16-34(51(3)22-28)43(59)53-11-10-25-8-9-26(44)14-32(25)53/h8-11,14-19,21-23,29H,1,6-7,12-13,20,44H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Mersana Therapeutics, Inc. US Patent					Assay Description PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega ...				US Patent US10143695 (2018) BindingDB Entry DOI: 10.7270/Q2ZC84ZB
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50182697 (CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...) Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1 Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of ligand stimulated erbB2 autophosphorylation in T24 NIH cells				J Med Chem 49: 1475-85 (2006) Article DOI: 10.1021/jm050936o BindingDB Entry DOI: 10.7270/Q2ZS2X96
					More data for this Ligand-Target Pair

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