BDBM50517187 CHEMBL4464335

SMILES: COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12

InChI Key: InChIKey=JESBUJUEMLEHDQ-UHFFFAOYSA-N

Data: 3 IC50  1 Kd

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 6 hits for monomerid = 50517187   

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
GTPase KRas (Homo sapiens (Human))	BDBM50517187 (CHEMBL4464335 | US11053226, Example 1-7) Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	219	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...				ACS Med Chem Lett 10: 1302-1308 (2019) Article DOI: 10.1021/acsmedchemlett.9b00258
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50517187 (CHEMBL4464335 | US11053226, Example 1-7) Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Binding affinity to KRAS (unknown origin) by H-ddNMR analysis				ACS Med Chem Lett 10: 1302-1308 (2019) Article DOI: 10.1021/acsmedchemlett.9b00258
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50517187 (CHEMBL4464335 | US11053226, Example 1-7) Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)	PDB GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50517187 (CHEMBL4464335 | US11053226, Example 1-7) Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...				ACS Med Chem Lett 10: 1302-1308 (2019) Article DOI: 10.1021/acsmedchemlett.9b00258
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50517187 (CHEMBL4464335 | US11053226, Example 1-7) Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)	PDB GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50517187 (CHEMBL4464335 | US11053226, Example 1-7) Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of KRAS G12C mutant in human A549 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF ad...				ACS Med Chem Lett 10: 1302-1308 (2019) Article DOI: 10.1021/acsmedchemlett.9b00258
					More data for this Ligand-Target Pair