Compile Data Set for Download or QSAR

Found 3989 hits of ic50 data for polymerid = 188   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	BDBM50182682 (CHEMBL203661 | N-[4-[(3-chloro-4-fluorophenyl)amin...) Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Cl Show InChI InChI=1S/C22H20ClFN6O2/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 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 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	0.800	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
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	0.810	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))	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	0.830	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	0.840	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))	BDBM50386696 (CHEMBL2048911) Show SMILES Clc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc2sncc12 |r| Show InChI InChI=1S/C26H24ClN7O2S/c27-18-13-16(6-7-22(18)36-21-4-1-5-23-17(21)14-32-37-23)33-25-24-19(30-15-31-25)8-11-34(24)12-10-29-26(35)20-3-2-9-28-20/h1,4-8,11,13-15,20,28H,2-3,9-10,12H2,(H,29,35)(H,30,31,33)/t20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.920	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM304238 (US10143695, Compound 5A) Show SMILES COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(C(=O)N3Cc4ccc(N)cc4C3)n(C)c1)N=C[C@@H]1CC(=C)CN1C2=O |r,c:47| Show InChI InChI=1S/C37H39N9O6/c1-21-10-26-15-39-28-14-31(30(51-4)13-27(28)36(49)46(26)16-21)52-9-5-6-33(47)41-32-20-44(3)34(42-32)35(48)40-25-12-29(43(2)19-25)37(50)45-17-22-7-8-24(38)11-23(22)18-45/h7-8,11-15,19-20,26H,1,5-6,9-10,16-18,38H2,2-4H3,(H,40,48)(H,41,47)/t26-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.970	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))	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	0.970	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))	BDBM50386693 (CHEMBL2048912) Show SMILES CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12 Show InChI InChI=1S/C25H24ClN7O2S/c1-25(2,27)24(34)28-9-11-33-10-8-18-22(33)23(30-14-29-18)32-15-6-7-20(17(26)12-15)35-19-4-3-5-21-16(19)13-31-36-21/h3-8,10,12-14H,9,11,27H2,1-2H3,(H,28,34)(H,29,30,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair

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