Found 2 hits Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM451137' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/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)) | BDBM451137
(US10676485, Example 47)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@](F)(COC[C@H]5COCCO5)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,wU:21.21,29.29,24.26,6.5,39.75,wD:24.25,(-15.71,-6.27,;-14.23,-5.88,;-13.83,-4.39,;-12.34,-3.99,;-11.25,-5.08,;-9.76,-4.68,;-9.36,-3.19,;-7.88,-2.79,;-7.48,-1.31,;-5.99,-1.7,;-5.59,-3.19,;-4.1,-3.59,;-3.02,-2.5,;-1.53,-2.9,;.01,-2.9,;.78,-1.57,;.01,-.23,;.78,1.1,;2.32,1.1,;3.09,-.23,;2.32,-1.57,;4.63,-.23,;5.4,1.1,;6.94,1.1,;7.71,-.23,;9.05,.54,;9.05,-1,;10.38,-.23,;11.71,-1,;13.05,-.23,;13.05,1.31,;14.38,2.08,;15.71,1.31,;15.71,-.23,;14.38,-1,;6.94,-1.57,;5.4,-1.57,;-3.41,-1.01,;-2.33,.07,;-2.72,1.56,;-4.21,1.96,;-4.21,3.14,;-2.88,3.91,;-2.88,5.45,;-4.21,6.22,;-5.55,5.45,;-7.01,5.93,;-7.92,4.68,;-7.01,3.43,;-8.1,2.34,;-9.59,2.74,;-9.99,4.23,;-10.68,1.65,;-12.16,2.05,;-10.28,.17,;-11.37,-.92,;-8.79,-.23,;-9.56,-1.57,;-7.7,.86,;-6.21,1.26,;-5.55,3.91,;-9.4,5.08,;-9.8,6.57,;-11.29,6.96,;-12.38,5.88,;-13.87,6.27,;-11.98,4.39,;-10.49,3.99,;-1.64,2.65,;-.15,2.25,;-2.03,4.14,;-4.9,-.62,;-11.65,-6.57,;-13.14,-6.96,)| Show InChI InChI=1S/C54H58Cl2F2N6O9S/c1-31-43-32(2)47(56)48(46(31)55)72-39(24-64-18-16-63(3)17-19-64)28-70-38-8-9-41(71-25-37-12-15-59-50(62-37)34-10-13-54(58,14-11-34)29-68-27-40-26-67-20-21-69-40)35(22-38)23-42(53(65)66)73-51-45-44(43)49(74-52(45)61-30-60-51)33-4-6-36(57)7-5-33/h4-9,12,15,22,30,34,39-40,42H,10-11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t34-,39-,40-,42-,54-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| 0.0130 | 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)
BindingDB Entry DOI: 10.7270/Q2PZ5CWK |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451137
(US10676485, Example 47)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@](F)(COC[C@H]5COCCO5)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,wU:21.21,29.29,24.26,6.5,39.75,wD:24.25,(-15.71,-6.27,;-14.23,-5.88,;-13.83,-4.39,;-12.34,-3.99,;-11.25,-5.08,;-9.76,-4.68,;-9.36,-3.19,;-7.88,-2.79,;-7.48,-1.31,;-5.99,-1.7,;-5.59,-3.19,;-4.1,-3.59,;-3.02,-2.5,;-1.53,-2.9,;.01,-2.9,;.78,-1.57,;.01,-.23,;.78,1.1,;2.32,1.1,;3.09,-.23,;2.32,-1.57,;4.63,-.23,;5.4,1.1,;6.94,1.1,;7.71,-.23,;9.05,.54,;9.05,-1,;10.38,-.23,;11.71,-1,;13.05,-.23,;13.05,1.31,;14.38,2.08,;15.71,1.31,;15.71,-.23,;14.38,-1,;6.94,-1.57,;5.4,-1.57,;-3.41,-1.01,;-2.33,.07,;-2.72,1.56,;-4.21,1.96,;-4.21,3.14,;-2.88,3.91,;-2.88,5.45,;-4.21,6.22,;-5.55,5.45,;-7.01,5.93,;-7.92,4.68,;-7.01,3.43,;-8.1,2.34,;-9.59,2.74,;-9.99,4.23,;-10.68,1.65,;-12.16,2.05,;-10.28,.17,;-11.37,-.92,;-8.79,-.23,;-9.56,-1.57,;-7.7,.86,;-6.21,1.26,;-5.55,3.91,;-9.4,5.08,;-9.8,6.57,;-11.29,6.96,;-12.38,5.88,;-13.87,6.27,;-11.98,4.39,;-10.49,3.99,;-1.64,2.65,;-.15,2.25,;-2.03,4.14,;-4.9,-.62,;-11.65,-6.57,;-13.14,-6.96,)| Show InChI InChI=1S/C54H58Cl2F2N6O9S/c1-31-43-32(2)47(56)48(46(31)55)72-39(24-64-18-16-63(3)17-19-64)28-70-38-8-9-41(71-25-37-12-15-59-50(62-37)34-10-13-54(58,14-11-34)29-68-27-40-26-67-20-21-69-40)35(22-38)23-42(53(65)66)73-51-45-44(43)49(74-52(45)61-30-60-51)33-4-6-36(57)7-5-33/h4-9,12,15,22,30,34,39-40,42H,10-11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t34-,39-,40-,42-,54-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.521 | 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)
BindingDB Entry DOI: 10.7270/Q2PZ5CWK |
More data for this
Ligand-Target Pair | |
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