BDBM451091 US10676485, Example 1

SMILES: CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1

InChI Key: InChIKey=HHKFYSKCKOZWRN-JOVQOBAQSA-N

Data: 2 KI

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 2 hits for monomerid = 451091   

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
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM451091 (US10676485, Example 1) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1 |r| Show InChI InChI=1S/C54H53Cl2FN6O9S/c1-30-43-31(2)47(56)48(46(30)55)70-39(24-63-20-18-62(5)19-21-63)26-67-38-14-15-41(68-25-36-16-17-58-50(61-36)33-8-12-37(13-9-33)66-27-40-28-69-54(3,4)72-40)34(22-38)23-42(53(64)65)71-51-45-44(43)49(73-52(45)60-29-59-51)32-6-10-35(57)11-7-32/h6-17,22,29,39-40,42H,18-21,23-28H2,1-5H3,(H,64,65)/t39-,40+,42-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The ability of the exemplary MCL-1 inhibitors of Examples 1 through 151 to bind MCL-1 was demonstrated using the Time Resolved-Fluorescence Resonance...				US Patent US10676485 (2020)
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM451091 (US10676485, Example 1) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1 |r| Show InChI InChI=1S/C54H53Cl2FN6O9S/c1-30-43-31(2)47(56)48(46(30)55)70-39(24-63-20-18-62(5)19-21-63)26-67-38-14-15-41(68-25-36-16-17-58-50(61-36)33-8-12-37(13-9-33)66-27-40-28-69-54(3,4)72-40)34(22-38)23-42(53(64)65)71-51-45-44(43)49(73-52(45)60-29-59-51)32-6-10-35(57)11-7-32/h6-17,22,29,39-40,42H,18-21,23-28H2,1-5H3,(H,64,65)/t39-,40+,42-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.582	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The ability of the exemplary MCL-1 inhibitors of Examples 1 through 151 to bind MCL-1 was demonstrated using the Time Resolved-Fluorescence Resonance...				US Patent US10676485 (2020)
					More data for this Ligand-Target Pair