BDBM451142 US10676485, Example 52

SMILES: CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OC[C@H]4COCCO4)c(C[C@@H](Oc4ncnc5sc(C6CCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1

InChI Key: InChIKey=YWFZTLFHNUPCSZ-UNTWYIMCSA-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 = 451142   

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))	BDBM451142 (US10676485, Example 52) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OC[C@H]4COCCO4)c(C[C@@H](Oc4ncnc5sc(C6CCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,wU:6.5,37.70,21.21,29.30,wD:24.28,(15.03,1.39,;13.54,1.79,;12.45,.7,;10.96,1.1,;10.57,2.58,;9.08,2.98,;7.99,1.89,;4.97,3.73,;3.43,3.73,;2.66,2.39,;1.12,2.39,;.35,1.06,;1.12,-.27,;-.37,-.67,;-1.46,.42,;-2.94,.02,;-3.34,-1.47,;-4.83,-1.87,;-5.92,-.78,;-5.52,.71,;-4.03,1.11,;-6.61,1.8,;-8.1,1.4,;-9.18,2.49,;-8.79,3.98,;-7.3,4.37,;-6.21,3.28,;-9.88,5.06,;-11.36,4.67,;-12.45,5.75,;-13.94,5.36,;-15.03,6.45,;-14.63,7.93,;-13.14,8.33,;-12.05,7.24,;2.66,-.27,;3.43,-1.61,;2.66,-2.94,;3.99,-3.71,;3.99,-5.25,;2.66,-6.02,;2.66,-7.56,;3.99,-8.33,;5.33,-7.56,;6.79,-8.04,;7.7,-6.79,;9.24,-6.79,;10.33,-7.88,;11.42,-6.79,;10.33,-5.7,;6.79,-5.55,;7.19,-4.06,;6.1,-2.97,;5.33,-4.3,;6.5,-1.48,;5.41,-.39,;7.99,-1.08,;8.39,.4,;9.08,-2.17,;10.57,-1.77,;8.68,-3.66,;9.77,-4.75,;5.33,-6.02,;1.33,-3.71,;-.01,-2.94,;1.33,-5.25,;3.43,1.06,;11.65,3.67,;13.14,3.27,)| Show InChI InChI=1S/C51H60Cl2N6O9S/c1-29-41-30(2)45(53)46(44(29)52)67-37(23-59-17-15-58(3)16-18-59)26-65-36-11-12-39(66-24-34-13-14-54-48(57-34)32-7-9-35(10-8-32)64-27-38-25-62-19-20-63-38)33(21-36)22-40(51(60)61)68-49-43-42(41)47(31-5-4-6-31)69-50(43)56-28-55-49/h11-14,21,28,31-32,35,37-38,40H,4-10,15-20,22-27H2,1-3H3,(H,60,61)/t32-,35-,37-,38-,40-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0100	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))	BDBM451142 (US10676485, Example 52) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OC[C@H]4COCCO4)c(C[C@@H](Oc4ncnc5sc(C6CCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,wU:6.5,37.70,21.21,29.30,wD:24.28,(15.03,1.39,;13.54,1.79,;12.45,.7,;10.96,1.1,;10.57,2.58,;9.08,2.98,;7.99,1.89,;4.97,3.73,;3.43,3.73,;2.66,2.39,;1.12,2.39,;.35,1.06,;1.12,-.27,;-.37,-.67,;-1.46,.42,;-2.94,.02,;-3.34,-1.47,;-4.83,-1.87,;-5.92,-.78,;-5.52,.71,;-4.03,1.11,;-6.61,1.8,;-8.1,1.4,;-9.18,2.49,;-8.79,3.98,;-7.3,4.37,;-6.21,3.28,;-9.88,5.06,;-11.36,4.67,;-12.45,5.75,;-13.94,5.36,;-15.03,6.45,;-14.63,7.93,;-13.14,8.33,;-12.05,7.24,;2.66,-.27,;3.43,-1.61,;2.66,-2.94,;3.99,-3.71,;3.99,-5.25,;2.66,-6.02,;2.66,-7.56,;3.99,-8.33,;5.33,-7.56,;6.79,-8.04,;7.7,-6.79,;9.24,-6.79,;10.33,-7.88,;11.42,-6.79,;10.33,-5.7,;6.79,-5.55,;7.19,-4.06,;6.1,-2.97,;5.33,-4.3,;6.5,-1.48,;5.41,-.39,;7.99,-1.08,;8.39,.4,;9.08,-2.17,;10.57,-1.77,;8.68,-3.66,;9.77,-4.75,;5.33,-6.02,;1.33,-3.71,;-.01,-2.94,;1.33,-5.25,;3.43,1.06,;11.65,3.67,;13.14,3.27,)| Show InChI InChI=1S/C51H60Cl2N6O9S/c1-29-41-30(2)45(53)46(44(29)52)67-37(23-59-17-15-58(3)16-18-59)26-65-36-11-12-39(66-24-34-13-14-54-48(57-34)32-7-9-35(10-8-32)64-27-38-25-62-19-20-63-38)33(21-36)22-40(51(60)61)68-49-43-42(41)47(31-5-4-6-31)69-50(43)56-28-55-49/h11-14,21,28,31-32,35,37-38,40H,4-10,15-20,22-27H2,1-3H3,(H,60,61)/t32-,35-,37-,38-,40-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.720	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