Found 3414 hits of ki data for polymerid = 3929 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)) | BDBM451126
(US10676485, Example 36)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(NC[C@H]5COCCO5)nc4)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/C52H51Cl2FN8O8S/c1-29-42-30(2)46(54)47(45(29)53)70-38(24-63-16-14-62(3)15-17-63)27-68-36-9-10-39(69-25-35-12-13-56-49(61-35)32-6-11-41(57-22-32)58-23-37-26-66-18-19-67-37)33(20-36)21-40(52(64)65)71-50-44-43(42)48(72-51(44)60-28-59-50)31-4-7-34(55)8-5-31/h4-13,20,22,28,37-38,40H,14-19,21,23-27H2,1-3H3,(H,57,58)(H,64,65)/t37-,38+,40+/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| 0.00100 | 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)) | BDBM451115
(US10676485, Example 25)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(OC[C@H]5COCCO5)n4)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/C47H47Cl2FN6O9S/c1-26-37-27(2)41(49)42(40(26)48)64-33(20-56-14-12-55(3)13-15-56)23-61-32-8-9-35(62-21-31-10-11-51-47(54-31)63-24-34-22-59-16-17-60-34)29(18-32)19-36(46(57)58)65-44-39-38(37)43(66-45(39)53-25-52-44)28-4-6-30(50)7-5-28/h4-11,18,25,33-34,36H,12-17,19-24H2,1-3H3,(H,57,58)/t33-,34-,36-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.00300 | 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)) | BDBM451129
(US10676485, Example 39)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:29.29,24.26,6.5,39.75,wD:21.21,24.25,(-15.71,-6.12,;-14.23,-5.72,;-13.83,-4.23,;-12.34,-3.83,;-11.25,-4.92,;-9.76,-4.52,;-9.36,-3.03,;-7.88,-2.63,;-7.48,-1.15,;-5.99,-1.55,;-5.59,-3.03,;-4.1,-3.43,;-3.02,-2.34,;-1.53,-2.74,;.01,-2.74,;.78,-1.41,;.01,-.07,;.78,1.26,;2.32,1.26,;3.09,-.07,;2.32,-1.41,;4.63,-.07,;5.4,-1.41,;6.94,-1.41,;7.71,-.07,;8.48,1.26,;9.05,-.84,;10.38,-.07,;11.71,-.84,;13.05,-.07,;13.05,1.47,;14.38,2.24,;15.71,1.47,;15.71,-.07,;14.38,-.84,;6.94,1.26,;5.4,1.26,;-3.41,-.86,;-2.33,.23,;-2.71,1.94,;-4.2,2.34,;-4.59,3.83,;-3.51,4.92,;-3.9,6.41,;-5.39,6.81,;-6.48,5.72,;-8.02,5.8,;-8.57,4.36,;-7.37,3.39,;-8.14,2.06,;-9.68,2.06,;-10.45,3.39,;-10.45,.72,;-11.99,.72,;-9.68,-.61,;-10.45,-1.94,;-8.14,-.61,;-8.91,-1.94,;-7.37,.72,;-6.04,1.49,;-6.08,4.23,;-10.06,4.76,;-10.46,6.25,;-11.94,6.64,;-13.03,5.56,;-14.52,5.95,;-12.63,4.07,;-11.15,3.67,;-1.62,3.03,;-.13,2.63,;-2.02,4.52,;-4.9,-.46,;-11.65,-6.41,;-13.14,-6.81,)| 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
| 0.00400 | 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)) | BDBM451099
(US10676485, Example 9)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OC[C@H]4COCCO4)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:6.5,37.73,21.21,29.30,wD:24.28,(15.01,6.11,;13.52,5.71,;13.13,4.22,;11.64,3.82,;10.55,4.91,;9.06,4.51,;8.66,3.03,;7.18,2.63,;4.03,5.47,;3.26,4.13,;1.72,4.13,;.95,2.8,;1.72,1.47,;.95,.13,;-.59,.13,;-1.36,1.47,;-.59,2.8,;-1.36,4.13,;-2.9,4.13,;-3.67,2.8,;-2.9,1.47,;-5.21,2.8,;-5.98,1.47,;-7.52,1.47,;-8.29,2.8,;-7.52,4.13,;-5.98,4.13,;-9.83,2.8,;-10.6,1.47,;-12.14,1.47,;-12.91,.13,;-14.45,.13,;-15.22,1.47,;-14.45,2.8,;-12.91,2.8,;3.26,1.47,;4.03,.13,;4.03,-1.41,;5.36,-2.18,;5.36,-3.72,;4.03,-4.49,;4.03,-6.03,;5.36,-6.8,;6.69,-6.03,;8.16,-6.5,;9.06,-5.26,;8.16,-4.01,;8.56,-2.53,;7.47,-1.44,;5.98,-1.04,;7.87,.05,;6.78,1.14,;9.35,.45,;9.75,1.94,;10.44,-.64,;11.93,-.24,;10.04,-2.13,;11.13,-3.22,;6.69,-4.49,;10.6,-5.26,;11.37,-6.59,;12.91,-6.59,;13.68,-5.26,;15.22,-5.26,;12.91,-3.92,;11.37,-3.92,;2.69,-2.18,;1.36,-1.41,;2.69,-3.72,;4.03,2.8,;10.95,6.4,;12.44,6.8,)| Show InChI InChI=1S/C53H57Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-5,8-9,12-15,22,29,33,37,39-40,42H,6-7,10-11,16-21,23-28H2,1-3H3,(H,63,64)/t33-,37-,39-,40-,42-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.00500 | 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)) | BDBM451104
(US10676485, Example 14)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OCC4COCO4)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:36.72,6.5,21.21,wD:24.28,(14.66,6.11,;13.17,5.71,;12.77,4.22,;11.28,3.82,;10.19,4.91,;8.71,4.51,;8.31,3.03,;6.82,2.63,;3.67,5.47,;2.9,4.13,;1.36,4.13,;.59,2.8,;1.36,1.47,;.59,.13,;-.95,.13,;-1.72,1.47,;-.95,2.8,;-1.72,4.13,;-3.26,4.13,;-4.03,2.8,;-3.26,1.47,;-5.57,2.8,;-6.34,1.47,;-7.88,1.47,;-8.65,2.8,;-7.88,4.13,;-6.34,4.13,;-10.19,2.8,;-10.96,1.47,;-12.5,1.47,;-13.4,.22,;-14.87,.7,;-14.87,2.24,;-13.4,2.71,;2.9,1.47,;3.67,.13,;3.67,-1.41,;5.01,-2.18,;5.01,-3.72,;3.67,-4.49,;3.67,-6.03,;5.01,-6.8,;6.34,-6.03,;7.8,-6.5,;8.71,-5.26,;7.8,-4.01,;8.2,-2.53,;7.11,-1.44,;5.63,-1.04,;7.51,.05,;6.42,1.14,;9,.45,;9.4,1.94,;10.09,-.64,;11.58,-.24,;9.69,-2.13,;10.78,-3.22,;6.34,-4.49,;10.25,-5.26,;11.02,-6.59,;12.56,-6.59,;13.33,-5.26,;14.87,-5.26,;12.56,-3.92,;11.02,-3.92,;2.34,-2.18,;1,-1.41,;2.34,-3.72,;3.67,2.8,;10.59,6.4,;12.08,6.8,)| Show InChI InChI=1S/C52H55Cl2FN6O9S/c1-29-42-30(2)46(54)47(45(29)53)69-38(22-61-18-16-60(3)17-19-61)25-66-37-12-13-40(67-23-35-14-15-56-49(59-35)32-6-10-36(11-7-32)65-26-39-24-64-28-68-39)33(20-37)21-41(52(62)63)70-50-44-43(42)48(71-51(44)58-27-57-50)31-4-8-34(55)9-5-31/h4-5,8-9,12-15,20,27,32,36,38-39,41H,6-7,10-11,16-19,21-26,28H2,1-3H3,(H,62,63)/t32-,36-,38-,39?,41-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.00600 | 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)) | BDBM50587659
(CHEMBL5186095)Show SMILES [H][C@@]12CC[C@@]1([H])[C@@H](OCC(O)=O)\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C2)c3c1 |r,t:13| | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM470989
(US10821115, Example 100002 | US10821115, Example 1...)Show SMILES CO[C@@]1(CC(=O)N(C)C)\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]4CC[C@@H]14)c3c2 |r,t:9| Show InChI InChI=1S/C37H48ClN3O6S/c1-24-8-6-17-37(46-5,20-34(42)40(3)4)31-13-10-28(31)21-41-22-36(16-7-9-26-18-29(38)12-14-30(26)36)23-47-33-15-11-27(19-32(33)41)35(43)39-48(44,45)25(24)2/h6,11-12,14-15,17-19,24-25,28,31H,7-10,13,16,20-23H2,1-5H3,(H,39,43)/b17-6+/t24-,25+,28-,31+,36-,37+/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451117
(US10676485, Example 27)Show SMILES COc1ccccc1-c1nccc(COc2ccc3OC[C@@H](CN4CCN(C)CC4)Oc4c(Cl)c(C)c(-c5c(sc6ncnc(O[C@H](Cc2c3)C(O)=O)c56)C2=COCCO2)c(C)c4Cl)n1 |r,t:60| Show InChI InChI=1S/C47H46Cl2N6O9S/c1-26-37-27(2)41(49)42(40(26)48)63-31(21-55-15-13-54(3)14-16-55)23-61-30-9-10-33(62-22-29-11-12-50-44(53-29)32-7-5-6-8-34(32)58-4)28(19-30)20-35(47(56)57)64-45-39-38(37)43(36-24-59-17-18-60-36)65-46(39)52-25-51-45/h5-12,19,24-25,31,35H,13-18,20-23H2,1-4H3,(H,56,57)/t31-,35-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.00800 | 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)) | BDBM451131
(US10676485, Example 41)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(NC[C@@H]5COCCO5)nc4)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/C52H51Cl2FN8O8S/c1-29-42-30(2)46(54)47(45(29)53)70-38(24-63-16-14-62(3)15-17-63)27-68-36-9-10-39(69-25-35-12-13-56-49(61-35)32-6-11-41(57-22-32)58-23-37-26-66-18-19-67-37)33(20-36)21-40(52(64)65)71-50-44-43(42)48(72-51(44)60-28-59-50)31-4-7-34(55)8-5-31/h4-13,20,22,28,37-38,40H,14-19,21,23-27H2,1-3H3,(H,57,58)(H,64,65)/t37-,38-,40-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.00900 | 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)) | BDBM451139
(US10676485, Example 49)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@H](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:38.74,6.5,24.25,28.28,wD:21.21,(15.99,5.12,;14.45,5.12,;13.68,3.78,;12.14,3.78,;11.37,5.12,;9.83,5.12,;9.06,3.78,;4.65,2.6,;.22,3.78,;.22,2.24,;-1.12,1.47,;-1.12,-.07,;.22,-.84,;-1.12,-1.61,;-2.6,-2.01,;-3.69,-.92,;-3.3,.57,;-4.38,1.66,;-5.87,1.26,;-6.27,-.23,;-5.18,-1.32,;-7.76,.17,;-8.16,1.66,;-9.64,2.06,;-10.73,.97,;-12.22,1.37,;-12.22,2.91,;-13.71,3.31,;-14.11,4.79,;-13.02,5.88,;-13.42,7.37,;-14.9,7.77,;-15.99,6.68,;-15.59,5.19,;-10.33,-.52,;-8.85,-.92,;1.55,-.07,;2.88,-.84,;2.88,-2.38,;4.22,-3.15,;4.22,-4.69,;2.88,-5.46,;2.88,-7,;4.22,-7.77,;5.55,-7,;7.02,-7.47,;7.92,-6.23,;7.02,-4.98,;9.83,-2.17,;8.5,-1.4,;7.17,-2.17,;8.5,.14,;7.17,.91,;9.83,.91,;9.83,2.45,;11.17,.14,;12.5,.91,;11.17,-1.4,;12.5,-2.17,;5.55,-5.46,;9.46,-6.23,;10.23,-7.56,;11.77,-7.56,;12.54,-6.23,;14.08,-6.23,;11.77,-4.89,;10.23,-4.89,;1.55,-3.15,;.22,-2.38,;1.55,-4.69,;1.55,1.47,;12.14,6.45,;13.68,6.45,)| Show InChI InChI=1S/C54H59Cl2FN6O9S/c1-31-44-32(2)48(56)49(47(31)55)71-40(24-63-18-16-62(3)17-19-63)29-69-39-12-13-42(70-26-38-14-15-58-51(61-38)35-6-4-33(5-7-35)25-67-28-41-27-66-20-21-68-41)36(22-39)23-43(54(64)65)72-52-46-45(44)50(73-53(46)60-30-59-52)34-8-10-37(57)11-9-34/h8-15,22,30,33,35,40-41,43H,4-7,16-21,23-29H2,1-3H3,(H,64,65)/t33-,35-,40-,41+,43-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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| 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)
BindingDB Entry DOI: 10.7270/Q2PZ5CWK |
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
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| PC cid
PC sid
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| 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)
BindingDB Entry DOI: 10.7270/Q2PZ5CWK |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451141
(US10676485, Example 51)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@H](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:38.74,6.5,24.25,wD:21.21,28.28,(15.01,5.44,;13.52,5.04,;13.13,3.55,;11.64,3.16,;10.55,4.24,;9.06,3.85,;8.66,2.36,;7.18,1.96,;4.03,4.8,;3.26,3.47,;1.72,3.47,;.95,2.13,;1.72,.8,;.95,-.54,;-.59,-.54,;-1.36,.8,;-.59,2.13,;-1.36,3.47,;-2.9,3.47,;-3.67,2.13,;-2.9,.8,;-5.21,2.13,;-5.98,3.47,;-7.52,3.47,;-8.29,2.13,;-9.83,2.13,;-10.6,3.47,;-12.14,3.47,;-12.91,4.8,;-12.14,6.13,;-12.91,7.47,;-14.45,7.47,;-15.22,6.13,;-14.45,4.8,;-7.52,.8,;-5.98,.8,;3.26,.8,;4.03,-.54,;4.03,-2.08,;5.36,-2.85,;5.36,-4.39,;4.03,-5.16,;4.03,-6.7,;5.36,-7.47,;6.69,-6.7,;8.16,-7.17,;9.06,-5.93,;8.16,-4.68,;8.56,-3.19,;7.47,-2.1,;5.98,-2.5,;7.87,-.62,;6.78,.47,;9.35,-.22,;9.75,1.27,;10.44,-1.31,;11.93,-.91,;10.04,-2.79,;11.13,-3.88,;6.69,-5.16,;10.6,-5.93,;11.37,-7.26,;12.91,-7.26,;13.68,-5.93,;15.22,-5.93,;12.91,-4.59,;11.37,-4.59,;2.69,-2.85,;1.36,-2.08,;2.69,-4.39,;4.03,2.13,;10.95,5.73,;12.44,6.13,)| Show InChI InChI=1S/C54H59Cl2FN6O9S/c1-31-44-32(2)48(56)49(47(31)55)71-40(24-63-18-16-62(3)17-19-63)29-69-39-12-13-42(70-26-38-14-15-58-51(61-38)35-6-4-33(5-7-35)25-67-28-41-27-66-20-21-68-41)36(22-39)23-43(54(64)65)72-52-46-45(44)50(73-53(46)60-30-59-52)34-8-10-37(57)11-9-34/h8-15,22,30,33,35,40-41,43H,4-7,16-21,23-29H2,1-3H3,(H,64,65)/t33-,35-,40-,41-,43-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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| PC cid
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| 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)
BindingDB Entry DOI: 10.7270/Q2PZ5CWK |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451111
(US10676485, Example 21)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4cccc(OC[C@H]5COCCO5)c4)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/C53H51Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-17-15-61(3)16-18-62)27-67-38-11-12-41(69-25-36-13-14-57-50(60-36)33-5-4-6-37(21-33)68-28-40-26-65-19-20-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-7-9-35(56)10-8-32/h4-14,21-22,29,39-40,42H,15-20,23-28H2,1-3H3,(H,63,64)/t39-,40-,42-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
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UniChem
| US Patent
| 0.0110 | 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)) | BDBM451119
(US10676485, Example 29)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OCC4COCCO4)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,wD:24.28,(14.99,1.32,;13.5,1.72,;12.41,.63,;10.92,1.03,;10.53,2.52,;9.04,2.91,;7.95,1.82,;4.93,3.66,;3.39,3.66,;2.62,2.33,;1.08,2.33,;.31,.99,;1.08,-.34,;-.41,-.74,;-1.89,-.34,;-2.29,1.15,;-1.2,2.24,;-1.6,3.72,;-3.09,4.12,;-4.18,3.03,;-3.78,1.54,;-5.67,3.43,;-6.75,2.34,;-8.24,2.74,;-8.64,4.23,;-7.55,5.32,;-6.06,4.92,;-10.13,4.63,;-10.53,6.11,;-12.01,6.51,;-12.41,8,;-13.9,8.4,;-14.99,7.31,;-14.59,5.82,;-13.1,5.42,;2.62,-.34,;3.39,-1.68,;2.62,-3.01,;3.96,-3.78,;3.96,-5.32,;2.62,-6.09,;2.62,-7.63,;3.96,-8.4,;5.29,-7.63,;6.75,-8.1,;7.66,-6.86,;9.2,-6.86,;10.29,-7.95,;11.38,-6.86,;10.29,-5.77,;6.75,-5.61,;7.15,-4.13,;6.06,-3.04,;5.29,-4.37,;6.46,-1.55,;5.37,-.46,;7.95,-1.15,;8.35,.34,;9.04,-2.24,;10.53,-1.84,;8.64,-3.73,;9.73,-4.82,;5.29,-6.09,;1.29,-3.78,;-.05,-3.01,;1.29,-5.32,;3.39,.99,;11.62,3.6,;13.1,3.21,)| 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
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| PC cid
PC sid
UniChem
| US Patent
| 0.0110 | 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)) | BDBM470606
(US10821115, Example 10 | US11224601, Example 10)Show SMILES CO[C@]1(CN2CCN3CCCC[C@@H]3C2)\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]4CC[C@@H]14)c3c2 |r,t:16| Show InChI InChI=1S/C42H57ClN4O5S/c1-29-8-6-18-42(51-3,27-45-20-21-46-19-5-4-10-35(46)25-45)37-14-11-33(37)24-47-26-41(17-7-9-31-22-34(43)13-15-36(31)41)28-52-39-16-12-32(23-38(39)47)40(48)44-53(49,50)30(29)2/h6,12-13,15-16,18,22-23,29-30,33,35,37H,4-5,7-11,14,17,19-21,24-28H2,1-3H3,(H,44,48)/b18-6+/t29-,30+,33-,35+,37+,41-,42-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
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MCE
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| Article
PubMed
| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451135
(US10676485, Example 45)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[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,t:22| Show InChI InChI=1S/C54H56Cl2F2N6O9S/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/h4-10,12,15,22,30,39-40,42H,11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t39-,40+,42-,54-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| 0.0120 | 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
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antibodypedia
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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)) | BDBM451105
(US10676485, Example 15)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@@H]4CC[C@@H](CC4)OCC4COCCO4)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:37.73,6.5,21.21,24.28,(15.01,6.11,;13.52,5.71,;13.13,4.22,;11.64,3.82,;10.55,4.91,;9.06,4.51,;8.66,3.03,;7.18,2.63,;4.03,5.47,;3.26,4.13,;1.72,4.13,;.95,2.8,;1.72,1.47,;.95,.13,;-.59,.13,;-1.36,1.47,;-.59,2.8,;-1.36,4.13,;-2.9,4.13,;-3.67,2.8,;-2.9,1.47,;-5.21,2.8,;-5.98,4.13,;-7.52,4.13,;-8.29,2.8,;-7.52,1.47,;-5.98,1.47,;-9.83,2.8,;-10.6,1.47,;-12.14,1.47,;-12.91,.13,;-14.45,.13,;-15.22,1.47,;-14.45,2.8,;-12.91,2.8,;3.26,1.47,;4.03,.13,;4.03,-1.41,;5.36,-2.18,;5.36,-3.72,;4.03,-4.49,;4.03,-6.03,;5.36,-6.8,;6.69,-6.03,;8.16,-6.5,;9.06,-5.26,;8.16,-4.01,;8.56,-2.53,;7.47,-1.44,;5.98,-1.04,;7.87,.05,;6.78,1.14,;9.35,.45,;9.75,1.94,;10.44,-.64,;11.93,-.24,;10.04,-2.13,;11.13,-3.22,;6.69,-4.49,;10.6,-5.26,;11.37,-6.59,;12.91,-6.59,;13.68,-5.26,;15.22,-5.26,;12.91,-3.92,;11.37,-3.92,;2.69,-2.18,;1.36,-1.41,;2.69,-3.72,;4.03,2.8,;10.95,6.4,;12.44,6.8,)| Show InChI InChI=1S/C53H57Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-5,8-9,12-15,22,29,33,37,39-40,42H,6-7,10-11,16-21,23-28H2,1-3H3,(H,63,64)/t33-,37+,39-,40?,42-/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)) | BDBM451130
(US10676485, Example 40)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[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,t:22| Show InChI InChI=1S/C54H56Cl2F2N6O9S/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/h4-10,12,15,22,30,39-40,42H,11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t39-,40-,42-,54-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0140 | 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)) | BDBM471064
(US10821115, Example 100077 | US10821115, Example 1...)Show SMILES C[C@H]1C\C=C\[C@@](O)(CC(=O)N(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc23)C(=O)NS(=O)(=O)[C@@H]1C |r,t:3| Show InChI InChI=1S/C36H46ClN3O6S/c1-23-7-5-16-36(43,19-33(41)39(3)4)30-12-9-27(30)20-40-21-35(15-6-8-25-17-28(37)11-13-29(25)35)22-46-32-14-10-26(18-31(32)40)34(42)38-47(44,45)24(23)2/h5,10-11,13-14,16-18,23-24,27,30,43H,6-9,12,15,19-22H2,1-4H3,(H,38,42)/b16-5+/t23-,24+,27-,30+,35-,36+/m0/s1 | PDB
MMDB
NCI pathway
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451120
(US10676485, Example 30)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4COCCOC4)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/C47H47Cl2FN6O8S/c1-26-37-27(2)41(49)42(40(26)48)63-34(20-56-14-12-55(3)13-15-56)24-61-33-8-9-35(62-23-32-10-11-51-44(54-32)30-21-59-16-17-60-22-30)29(18-33)19-36(47(57)58)64-45-39-38(37)43(65-46(39)53-25-52-45)28-4-6-31(50)7-5-28/h4-11,18,25,30,34,36H,12-17,19-24H2,1-3H3,(H,57,58)/t34-,36-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| 0.0150 | 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)) | BDBM451112
(US10676485, Example 22)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4cccc(OC[C@@H]5COCCO5)c4)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/C53H51Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-17-15-61(3)16-18-62)27-67-38-11-12-41(69-25-36-13-14-57-50(60-36)33-5-4-6-37(21-33)68-28-40-26-65-19-20-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-7-9-35(56)10-8-32/h4-14,21-22,29,39-40,42H,15-20,23-28H2,1-3H3,(H,63,64)/t39-,40+,42-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0160 | 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)) | BDBM451118
(US10676485, Example 28)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:39.75,6.5,24.26,wD:21.21,29.29,24.25,(15.55,6.11,;14.06,5.71,;13.66,4.22,;12.17,3.82,;11.09,4.91,;9.6,4.51,;9.2,3.03,;7.71,2.63,;4.56,5.47,;3.79,4.13,;2.25,4.13,;1.48,2.8,;2.25,1.47,;1.48,.13,;-.06,.13,;-.83,1.47,;-.06,2.8,;-.83,4.13,;-2.37,4.13,;-3.14,2.8,;-2.37,1.47,;-4.68,2.8,;-5.45,4.13,;-6.99,4.13,;-7.76,2.8,;-9.09,2.03,;-9.09,3.57,;-10.42,2.8,;-11.76,3.57,;-13.09,2.8,;-13.09,1.26,;-14.43,.49,;-15.76,1.26,;-15.76,2.8,;-14.43,3.57,;-6.99,1.47,;-5.45,1.47,;3.79,1.47,;4.56,.13,;4.56,-1.41,;5.9,-2.18,;5.9,-3.72,;4.56,-4.49,;4.56,-6.03,;5.9,-6.8,;7.23,-6.03,;8.69,-6.5,;9.6,-5.26,;8.69,-4.01,;9.09,-2.53,;8,-1.44,;6.52,-1.04,;8.4,.05,;7.31,1.14,;9.89,.45,;10.29,1.94,;10.98,-.64,;12.47,-.24,;10.58,-2.13,;11.67,-3.22,;7.23,-4.49,;11.14,-5.26,;11.91,-6.59,;13.45,-6.59,;14.22,-5.26,;15.76,-5.26,;13.45,-3.92,;11.91,-3.92,;3.23,-2.18,;1.9,-1.41,;3.23,-3.72,;4.56,2.8,;11.48,6.4,;12.97,6.8,)| 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
| 0.0170 | 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)) | BDBM451132
(US10676485, Example 42)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[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,t:22| Show InChI InChI=1S/C54H56Cl2F2N6O9S/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/h4-10,12,15,22,30,39-40,42H,11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t39-,40+,42-,54+/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| 0.0180 | 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)) | BDBM451117
(US10676485, Example 27)Show SMILES COc1ccccc1-c1nccc(COc2ccc3OC[C@@H](CN4CCN(C)CC4)Oc4c(Cl)c(C)c(-c5c(sc6ncnc(O[C@H](Cc2c3)C(O)=O)c56)C2=COCCO2)c(C)c4Cl)n1 |r,t:60| Show InChI InChI=1S/C47H46Cl2N6O9S/c1-26-37-27(2)41(49)42(40(26)48)63-31(21-55-15-13-54(3)14-16-55)23-61-30-9-10-33(62-22-29-11-12-50-44(53-29)32-7-5-6-8-34(32)58-4)28(19-30)20-35(47(56)57)64-45-39-38(37)43(36-24-59-17-18-60-36)65-46(39)52-25-51-45/h5-12,19,24-25,31,35H,13-18,20-23H2,1-4H3,(H,56,57)/t31-,35-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| 0.0200 | 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)) | BDBM451133
(US10676485, Example 43)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[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,t:22| Show InChI InChI=1S/C54H56Cl2F2N6O9S/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/h4-10,12,15,22,30,39-40,42H,11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t39-,40-,42-,54+/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
| US Patent
| 0.0200 | 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)) | BDBM451134
(US10676485, Example 44)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OC[C@@H]4COCCO4)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:37.73,6.5,21.21,wD:29.30,24.28,(15.01,6.11,;13.52,5.71,;13.13,4.22,;11.64,3.82,;10.55,4.91,;9.06,4.51,;8.66,3.03,;7.18,2.63,;4.03,5.47,;3.26,4.13,;1.72,4.13,;.95,2.8,;1.72,1.47,;.95,.13,;-.59,.13,;-1.36,1.47,;-.59,2.8,;-1.36,4.13,;-2.9,4.13,;-3.67,2.8,;-2.9,1.47,;-5.21,2.8,;-5.98,1.47,;-7.52,1.47,;-8.29,2.8,;-7.52,4.13,;-5.98,4.13,;-9.83,2.8,;-10.6,1.47,;-12.14,1.47,;-12.91,.13,;-14.45,.13,;-15.22,1.47,;-14.45,2.8,;-12.91,2.8,;3.26,1.47,;4.03,.13,;4.03,-1.41,;5.36,-2.18,;5.36,-3.72,;4.03,-4.49,;4.03,-6.03,;5.36,-6.8,;6.69,-6.03,;8.16,-6.5,;9.06,-5.26,;8.16,-4.01,;8.56,-2.53,;7.47,-1.44,;5.98,-1.04,;7.87,.05,;6.78,1.14,;9.35,.45,;9.75,1.94,;10.44,-.64,;11.93,-.24,;10.04,-2.13,;11.13,-3.22,;6.69,-4.49,;10.6,-5.26,;11.37,-6.59,;12.91,-6.59,;13.68,-5.26,;15.22,-5.26,;12.91,-3.92,;11.37,-3.92,;2.69,-2.18,;1.36,-1.41,;2.69,-3.72,;4.03,2.8,;10.95,6.4,;12.44,6.8,)| Show InChI InChI=1S/C53H57Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-5,8-9,12-15,22,29,33,37,39-40,42H,6-7,10-11,16-21,23-28H2,1-3H3,(H,63,64)/t33-,37-,39-,40+,42-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
| US Patent
| 0.0200 | 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)) | BDBM451140
(US10676485, Example 50)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@@H]4CC[C@H](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:38.74,6.5,21.21,24.25,wD:28.28,(15.01,5.44,;13.52,5.04,;13.13,3.55,;11.64,3.16,;10.55,4.24,;9.06,3.85,;8.66,2.36,;7.18,1.96,;4.03,4.8,;3.26,3.47,;1.72,3.47,;.95,2.13,;1.72,.8,;.95,-.54,;-.59,-.54,;-1.36,.8,;-.59,2.13,;-1.36,3.47,;-2.9,3.47,;-3.67,2.13,;-2.9,.8,;-5.21,2.13,;-5.98,3.47,;-7.52,3.47,;-8.29,2.13,;-9.83,2.13,;-10.6,3.47,;-12.14,3.47,;-12.91,4.8,;-12.14,6.13,;-12.91,7.47,;-14.45,7.47,;-15.22,6.13,;-14.45,4.8,;-7.52,.8,;-5.98,.8,;3.26,.8,;4.03,-.54,;4.03,-2.08,;5.36,-2.85,;5.36,-4.39,;4.03,-5.16,;4.03,-6.7,;5.36,-7.47,;6.69,-6.7,;8.16,-7.17,;9.06,-5.93,;8.16,-4.68,;8.56,-3.19,;7.47,-2.1,;5.98,-2.5,;7.87,-.62,;6.78,.47,;9.35,-.22,;9.75,1.27,;10.44,-1.31,;11.93,-.91,;10.04,-2.79,;11.13,-3.88,;6.69,-5.16,;10.6,-5.93,;11.37,-7.26,;12.91,-7.26,;13.68,-5.93,;15.22,-5.93,;12.91,-4.59,;11.37,-4.59,;2.69,-2.85,;1.36,-2.08,;2.69,-4.39,;4.03,2.13,;10.95,5.73,;12.44,6.13,)| Show InChI InChI=1S/C54H59Cl2FN6O9S/c1-31-44-32(2)48(56)49(47(31)55)71-40(24-63-18-16-62(3)17-19-63)29-69-39-12-13-42(70-26-38-14-15-58-51(61-38)35-6-4-33(5-7-35)25-67-28-41-27-66-20-21-68-41)36(22-39)23-43(54(64)65)72-52-46-45(44)50(73-53(46)60-30-59-52)34-8-10-37(57)11-9-34/h8-15,22,30,33,35,40-41,43H,4-7,16-21,23-29H2,1-3H3,(H,64,65)/t33-,35+,40-,41-,43-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0220 | 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)) | BDBM451136
(US10676485, Example 46)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:21.21,24.26,6.5,39.75,wD:29.29,24.25,(-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
| 0.0220 | 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)) | BDBM451122
(US10676485, Example 32)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OCC4COCCO4)c(C[C@@H](Oc4ncnc5sc(C6=CCCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,wU:37.71,6.5,21.21,wD:24.28,t:49,(15.12,6.11,;13.63,5.71,;13.23,4.22,;11.74,3.82,;10.66,4.91,;9.17,4.51,;8.77,3.03,;7.28,2.63,;4.13,5.47,;3.36,4.13,;1.82,4.13,;1.05,2.8,;1.82,1.47,;1.05,.13,;-.49,.13,;-1.26,1.47,;-.49,2.8,;-1.26,4.13,;-2.8,4.13,;-3.57,2.8,;-2.8,1.47,;-5.11,2.8,;-5.88,1.47,;-7.42,1.47,;-8.19,2.8,;-7.42,4.13,;-5.88,4.13,;-9.73,2.8,;-10.5,1.47,;-12.04,1.47,;-12.81,.13,;-14.35,.13,;-15.12,1.47,;-14.35,2.8,;-12.81,2.8,;3.36,1.47,;4.13,.13,;4.13,-1.41,;5.47,-2.18,;5.47,-3.72,;4.13,-4.49,;4.13,-6.03,;5.47,-6.8,;6.8,-6.03,;8.26,-6.5,;9.17,-5.26,;10.71,-5.26,;11.61,-4.01,;13.08,-4.49,;13.08,-6.03,;11.61,-6.5,;8.26,-4.01,;8.66,-2.53,;7.57,-1.44,;6.09,-1.04,;7.97,.05,;6.88,1.14,;9.46,.45,;9.86,1.94,;10.55,-.64,;12.04,-.24,;10.15,-2.13,;11.24,-3.22,;6.8,-4.49,;2.8,-2.18,;1.46,-1.41,;2.8,-3.72,;4.13,2.8,;11.05,6.4,;12.54,6.8,)| Show InChI InChI=1S/C52H60Cl2N6O9S/c1-30-42-31(2)46(54)47(45(30)53)68-38(24-60-18-16-59(3)17-19-60)27-66-37-12-13-40(67-25-35-14-15-55-49(58-35)33-8-10-36(11-9-33)65-28-39-26-63-20-21-64-39)34(22-37)23-41(52(61)62)69-50-44-43(42)48(32-6-4-5-7-32)70-51(44)57-29-56-50/h6,12-15,22,29,33,36,38-39,41H,4-5,7-11,16-21,23-28H2,1-3H3,(H,61,62)/t33-,36-,38-,39?,41-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0220 | 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)) | BDBM451123
(US10676485, Example 33)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@](F)(COC[C@@H]5COCCO5)CC4)c(C[C@@H](Oc4ncnc5sc(C6=CCCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,wU:39.73,6.5,24.26,wD:21.21,29.29,24.25,t:51,(15.65,6.11,;14.17,5.71,;13.77,4.22,;12.28,3.82,;11.19,4.91,;9.7,4.51,;9.31,3.03,;7.82,2.63,;4.67,5.47,;3.9,4.13,;2.36,4.13,;1.59,2.8,;2.36,1.47,;1.59,.13,;.05,.13,;-.72,1.47,;.05,2.8,;-.72,4.13,;-2.26,4.13,;-3.03,2.8,;-2.26,1.47,;-4.57,2.8,;-5.34,4.13,;-6.88,4.13,;-7.65,2.8,;-8.99,2.03,;-8.99,3.57,;-10.32,2.8,;-11.65,3.57,;-12.99,2.8,;-12.99,1.26,;-14.32,.49,;-15.65,1.26,;-15.65,2.8,;-14.32,3.57,;-6.88,1.47,;-5.34,1.47,;3.9,1.47,;4.67,.13,;4.67,-1.41,;6,-2.18,;6,-3.72,;4.67,-4.49,;4.67,-6.03,;6,-6.8,;7.34,-6.03,;8.8,-6.5,;9.71,-5.26,;11.25,-5.26,;12.15,-4.01,;13.62,-4.49,;13.62,-6.03,;12.15,-6.5,;8.8,-4.01,;9.2,-2.53,;8.11,-1.44,;6.62,-1.04,;8.51,.05,;7.42,1.14,;10,.45,;10.39,1.94,;11.08,-.64,;12.57,-.24,;10.69,-2.13,;11.78,-3.22,;7.34,-4.49,;3.33,-2.18,;2,-1.41,;3.33,-3.72,;4.67,2.8,;11.59,6.4,;13.08,6.8,)| Show InChI InChI=1S/C53H61Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-9,12,15,22,30,34,38-39,41H,4-5,7,10-11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t34-,38-,39+,41-,53+/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0230 | 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)) | BDBM451138
(US10676485, Example 48)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[C@@](F)(COC[C@H]5COCCO5)CC4)c(C[C@@H](Oc4ncnc5sc(C6=CCCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,t:22,51| Show InChI InChI=1S/C53H59Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-10,12,15,22,30,38-39,41H,4-5,7,11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t38-,39-,41-,53+/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0260 | 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)) | BDBM451125
(US10676485, Example 35)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[C@](F)(COC[C@@H]5COCCO5)CC4)c(C[C@@H](Oc4ncnc5sc(C6=CCCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,t:22,51| Show InChI InChI=1S/C53H59Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-10,12,15,22,30,38-39,41H,4-5,7,11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t38-,39+,41-,53-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0270 | 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)) | BDBM451124
(US10676485, Example 34)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[C@](F)(COC[C@H]5COCCO5)CC4)c(C[C@@H](Oc4ncnc5sc(C6=CCCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,t:22,51| Show InChI InChI=1S/C53H59Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-10,12,15,22,30,38-39,41H,4-5,7,11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t38-,39-,41-,53-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0300 | 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)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| Purchase
MCE
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Article
PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
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| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
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PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451093
(US10676485, Example 3)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccccc4OC[C@H]4COC(C)(C)O4)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)70-37(24-63-20-18-62(5)19-21-63)26-66-36-14-15-40(67-25-35-16-17-58-50(61-35)39-8-6-7-9-41(39)68-27-38-28-69-54(3,4)72-38)33(22-36)23-42(53(64)65)71-51-45-44(43)49(73-52(45)60-29-59-51)32-10-12-34(57)13-11-32/h6-17,22,29,37-38,42H,18-21,23-28H2,1-5H3,(H,64,65)/t37-,38+,42-/m1/s1 | PDB
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| US Patent
| 0.0330 | 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)) | BDBM451097
(US10676485, Example 7)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(OC[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| Show InChI InChI=1S/C53H51Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-15,22,29,39-40,42H,16-21,23-28H2,1-3H3,(H,63,64)/t39-,40+,42-/m1/s1 | PDB
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KEGG
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UniChem
| US Patent
| 0.0360 | 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)) | BDBM451128
(US10676485, Example 38)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)C4=CC[C@@](F)(COC[C@@H]5COCCO5)CC4)c(C[C@@H](Oc4ncnc5sc(C6=CCCC6)c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)C(O)=O)c3)CC1 |r,t:22,51| Show InChI InChI=1S/C53H59Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-10,12,15,22,30,38-39,41H,4-5,7,11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t38-,39+,41-,53+/m1/s1 | PDB
MMDB
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KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| 0.0360 | 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)) | BDBM451114
(US10676485, Example 24)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(OC[C@@H]5COCCO5)n4)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/C47H47Cl2FN6O9S/c1-26-37-27(2)41(49)42(40(26)48)64-33(20-56-14-12-55(3)13-15-56)23-61-32-8-9-35(62-21-31-10-11-51-47(54-31)63-24-34-22-59-16-17-60-34)29(18-32)19-36(46(57)58)65-44-39-38(37)43(66-45(39)53-25-52-44)28-4-6-30(50)7-5-28/h4-11,18,25,33-34,36H,12-17,19-24H2,1-3H3,(H,57,58)/t33-,34+,36-/m1/s1 | PDB
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KEGG
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| US Patent
| 0.0380 | 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)) | BDBM50519624
(CHEMBL4468645)Show SMILES [H][C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc13)C(=O)NS(=O)(=O)[C@H](C)CC\C=C\[C@@H]2O |r,t:42| Show InChI InChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h3,7,9-10,12-13,15-16,20,23,25,28,35H,2,4-6,8,11,14,17-19H2,1H3,(H,33,36)/b7-3+/t20-,23+,25-,28+,31+/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50514220
(CHEMBL4535151 | US11274105, Example 188)Show SMILES [H][C@@]12CC[C@@]1([H])[C@@H](OCC(=O)N(C)C)\C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c1ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C2)c3c1 |r,t:15| Show InChI InChI=1S/C39H52ClN5O8S/c1-42(2)36(47)23-52-33-10-6-7-18-44(5)35(46)21-39(49,37(48)41-54(50,51)43(3)4)28-12-16-34-32(20-28)45(22-27-11-14-30(27)33)24-38(25-53-34)17-8-9-26-19-29(40)13-15-31(26)38/h6,10,12-13,15-16,19-20,27,30,33,49H,7-9,11,14,17-18,21-25H2,1-5H3,(H,41,48)/b10-6+/t27-,30+,33-,38-,39+/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incub... |
J Med Chem 62: 10258-10271 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01310
BindingDB Entry DOI: 10.7270/Q2TQ64WW |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519624
(CHEMBL4468645)Show SMILES [H][C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc13)C(=O)NS(=O)(=O)[C@H](C)CC\C=C\[C@@H]2O |r,t:42| Show InChI InChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h3,7,9-10,12-13,15-16,20,23,25,28,35H,2,4-6,8,11,14,17-19H2,1H3,(H,33,36)/b7-3+/t20-,23+,25-,28+,31+/m1/s1 | PDB
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Normandie Univiversit�
Curated by ChEMBL
| Assay Description
Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization |
J Med Chem 63: 928-943 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00983
BindingDB Entry DOI: 10.7270/Q2CV4N4T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
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KEGG
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| PC cid
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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)
BindingDB Entry DOI: 10.7270/Q2PZ5CWK |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM451095
(US10676485, Example 5)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(OC[C@H]5COCCO5)nc4)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/C52H50Cl2FN7O9S/c1-29-42-30(2)46(54)47(45(29)53)70-37(23-62-16-14-61(3)15-17-62)26-67-36-9-10-39(68-24-35-12-13-56-49(60-35)32-6-11-41(57-22-32)69-27-38-25-65-18-19-66-38)33(20-36)21-40(52(63)64)71-50-44-43(42)48(72-51(44)59-28-58-50)31-4-7-34(55)8-5-31/h4-13,20,22,28,37-38,40H,14-19,21,23-27H2,1-3H3,(H,63,64)/t37-,38-,40-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
| US Patent
| 0.0480 | 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)) | BDBM451106
(US10676485, Example 16)Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4cncc(n4)-c4ccc(OC[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| Show InChI InChI=1S/C53H51Cl2FN6O9S/c1-30-44-31(2)48(55)49(47(30)54)70-39(24-62-16-14-61(3)15-17-62)27-68-38-12-13-42(69-25-36-22-57-23-41(60-36)32-6-10-37(11-7-32)67-28-40-26-65-18-19-66-40)34(20-38)21-43(53(63)64)71-51-46-45(44)50(72-52(46)59-29-58-51)33-4-8-35(56)9-5-33/h4-13,20,22-23,29,39-40,43H,14-19,21,24-28H2,1-3H3,(H,63,64)/t39-,40-,43-/m1/s1 | PDB
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KEGG
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| US Patent
| 0.0480 | 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)) | BDBM50514196
(CHEMBL4476472)Show SMILES [H][C@@]12CC[C@@]1([H])[C@@H](O)\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C2)c3c1 |r,t:9| Show InChI InChI=1S/C32H39ClN2O5S/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-40-30-13-9-23(16-28(30)35)31(37)34-41(38,39)21(20)2/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37)/b7-3+/t20-,21+,24-,26+,29-,32-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127717
BindingDB Entry DOI: 10.7270/Q2MW2N34 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50514203
(CHEMBL4593361 | US11274105, Example 6)Show SMILES [H][C@@]12CC[C@@]1([H])[C@@H](OC)\C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(C)(=O)=O)c1ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C2)c3c1 |r,t:10| Show InChI InChI=1S/C35H44ClN3O7S/c1-38-16-5-4-8-30(45-2)27-12-9-24(27)20-39-21-34(15-6-7-23-17-26(36)11-13-28(23)34)22-46-31-14-10-25(18-29(31)39)35(42,19-32(38)40)33(41)37-47(3,43)44/h4,8,10-11,13-14,17-18,24,27,30,42H,5-7,9,12,15-16,19-22H2,1-3H3,(H,37,41)/b8-4+/t24-,27+,30-,34-,35+/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incub... |
J Med Chem 62: 10258-10271 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01310
BindingDB Entry DOI: 10.7270/Q2TQ64WW |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50514222
(CHEMBL4580244 | US11274105, Example 193)Show SMILES [H][C@@]12CC[C@@]1([H])[C@@H](OCCN1CCS(=O)(=O)CC1)\C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c1ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C2)c3c1 |r,t:20| Show InChI InChI=1S/C41H56ClN5O9S2/c1-44(2)58(53,54)43-39(49)41(50)25-38(48)45(3)16-5-4-8-36(55-20-17-46-18-21-57(51,52)22-19-46)33-12-9-30(33)26-47-27-40(28-56-37-14-10-31(41)24-35(37)47)15-6-7-29-23-32(42)11-13-34(29)40/h4,8,10-11,13-14,23-24,30,33,36,50H,5-7,9,12,15-22,25-28H2,1-3H3,(H,43,49)/b8-4+/t30-,33+,36-,40-,41+/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incub... |
J Med Chem 62: 10258-10271 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01310
BindingDB Entry DOI: 10.7270/Q2TQ64WW |
More data for this
Ligand-Target Pair | |
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