BDBM304240 US10143695, Compound 7A

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

InChI Key: InChIKey=AENWHNQSEDRFNL-LJAQVGFWSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 304240   

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))	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 UniProtKB/TrEMBL 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 UniProtKB/TrEMBL 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.70	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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	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 UniProtKB/TrEMBL 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