BDBM50514787 CHEMBL4449322
SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(CNC(=O)CCCCNc3ccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c4c3)cc2)c1F
InChI Key: InChIKey=KMSYZOWKSVQANC-UHFFFAOYSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50514787 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 |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50514787
(CHEMBL4449322)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(CNC(=O)CCCCNc3ccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c4c3)cc2)c1F Show InChI InChI=1S/C43H41F2N7O8S/c1-3-18-61(59,60)50-33-14-13-32(44)37(38(33)45)39(55)31-23-49-40-29(31)19-26(22-48-40)25-9-7-24(8-10-25)21-47-35(53)6-4-5-17-46-27-11-12-28-30(20-27)42(57)52(41(28)56)34-15-16-36(54)51(2)43(34)58/h7-14,19-20,22-23,34,46,50H,3-6,15-18,21H2,1-2H3,(H,47,53)(H,48,49) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a |
Cullgen Inc.
Curated by ChEMBL
| Assay Description Binding affinity to DNA-tagged BRAF (unknown origin) by KINOMEscan assay |
J Med Chem 63: 4069-4080 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02083 |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50514787
(CHEMBL4449322)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(CNC(=O)CCCCNc3ccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c4c3)cc2)c1F Show InChI InChI=1S/C43H41F2N7O8S/c1-3-18-61(59,60)50-33-14-13-32(44)37(38(33)45)39(55)31-23-49-40-29(31)19-26(22-48-40)25-9-7-24(8-10-25)21-47-35(53)6-4-5-17-46-27-11-12-28-30(20-27)42(57)52(41(28)56)34-15-16-36(54)51(2)43(34)58/h7-14,19-20,22-23,34,46,50H,3-6,15-18,21H2,1-2H3,(H,47,53)(H,48,49) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a |
Cullgen Inc.
Curated by ChEMBL
| Assay Description Binding affinity to DNA-tagged BRAF (unknown origin) V600E mutant by KINOMEscan assay |
J Med Chem 63: 4069-4080 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02083 |
More data for this Ligand-Target Pair | |