Found 416 hits Enz. Inhib. hit(s) with all data for entry = 8916 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)) | BDBM50148865
(CHEMBL3769699 | US10533010, Example I-31 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCn3c12 |(-4.99,3.6,;-3.83,3.99,;-3.36,5.46,;-1.82,5.47,;-1.1,6.48,;-1.33,4.01,;-.16,3.63,;-2.57,3.12,;-2.56,1.58,;-3.8,.85,;-3.8,-.62,;-2.56,-1.35,;-1.26,-.62,;,-1.35,;0,-2.9,;1.34,-3.66,;1.34,-5.21,;2.68,-5.97,;2.68,-7.51,;4.01,-8.28,;4.01,-9.82,;5.08,-10.44,;2.68,-10.59,;2.68,-11.83,;1.35,-9.82,;.28,-10.44,;1.35,-8.28,;1.26,-.62,;2.54,-1.35,;2.54,-2.59,;3.84,-.62,;5.17,-1.39,;6.51,-.62,;7.84,-1.38,;9.17,-.61,;9.17,.93,;7.83,1.7,;6.5,.92,;7.83,3.24,;8.89,3.86,;6.76,3.85,;3.84,.85,;2.54,1.58,;1.26,.85,;-1.26,.85,)| Show InChI InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244141
(CHEMBL4094135 | US10533010, Example I-32 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCCn3c12 |(50.41,-5.64,;48.94,-5.17,;48.46,-3.7,;46.92,-3.71,;46.01,-2.46,;46.45,-5.17,;44.99,-5.65,;47.7,-6.07,;47.71,-7.62,;46.38,-8.39,;46.37,-9.94,;47.71,-10.71,;49.04,-9.94,;50.52,-10.42,;50.99,-11.88,;52.5,-12.2,;52.98,-13.66,;54.48,-13.98,;54.96,-15.45,;56.46,-15.76,;56.94,-17.22,;58.45,-17.53,;55.91,-18.37,;56.39,-19.84,;54.4,-18.05,;53.37,-19.2,;53.92,-16.59,;51.43,-9.16,;52.98,-9.22,;53.6,-10.64,;54,-8.04,;55.49,-8.45,;56.57,-7.36,;56.16,-5.89,;57.23,-4.8,;58.72,-5.18,;59.12,-6.66,;58.04,-7.75,;60.61,-7.05,;61.69,-5.96,;61.02,-8.54,;53.72,-6.51,;52.35,-5.78,;50.92,-6.4,;50.52,-7.91,;49.04,-8.39,)| Show InChI InChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148863
(CHEMBL3769721 | US10533010, Example I-177 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O |(-2.97,6.8,;-1.74,6.82,;-.84,8.07,;.63,7.6,;1.62,8.33,;.63,6.06,;1.63,5.34,;-.82,5.6,;-1.28,4.13,;-2.78,3.79,;-3.62,4.7,;-3.29,2.24,;-2.24,1.12,;-.72,1.5,;.52,.64,;.55,-.9,;1.9,-1.64,;1.93,-3.18,;3.28,-3.93,;3.31,-5.47,;4.65,-6.22,;4.68,-7.76,;5.76,-8.35,;3.36,-8.55,;3.38,-9.78,;2.01,-7.8,;.96,-8.44,;1.99,-6.26,;1.74,1.56,;3.17,1,;3.26,-.23,;4.51,1.78,;4.73,3.25,;3.69,4.39,;2.14,4.29,;1.28,2.98,;-.24,2.98,;5.78,.92,;7.14,1.66,;8.45,.86,;8.42,-.68,;7.07,-1.42,;5.76,-.62,;7.04,-2.96,;8.09,-3.6,;5.96,-3.55,)| Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429092
(US10533010, Example I-190 | US11208415, Example I-...)Show SMILES Cc1nn(CCN2CCOCC2)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1ccc(cc1)C(O)=O |(-.81,3.31,;-2.15,4.08,;-2.62,5.54,;-4.16,5.54,;-4.93,6.88,;-6.47,6.88,;-7.24,8.21,;-6.47,9.54,;-7.24,10.88,;-8.78,10.88,;-9.55,9.54,;-8.78,8.21,;-4.64,4.08,;-5.97,3.31,;-3.39,3.17,;-3.39,1.63,;-4.73,.86,;-6.06,1.63,;-4.73,-.68,;-3.39,-1.45,;-2.06,-.68,;-.59,-1.15,;-.19,-2.64,;1.29,-3.04,;1.69,-4.53,;3.18,-4.93,;3.58,-6.41,;5.06,-6.81,;5.46,-8.3,;6.95,-8.7,;4.37,-9.39,;4.77,-10.88,;2.89,-8.99,;1.8,-10.08,;2.49,-7.5,;.31,.09,;-.59,1.34,;-2.06,.86,;1.85,.09,;2.62,-1.24,;2.62,1.43,;4.16,1.43,;4.93,.09,;6.47,.09,;7.3,1.43,;6.47,2.76,;4.93,2.76,;8.84,1.43,;9.61,.09,;9.61,2.76,)| Show InChI InChI=1S/C38H41Cl2N5O5/c1-22-20-28(21-23(2)34(22)40)50-17-5-6-29-30-11-12-31(39)33(32-24(3)43-45(25(32)4)14-13-44-15-18-49-19-16-44)35(30)42-36(29)37(46)41-27-9-7-26(8-10-27)38(47)48/h7-12,20-21,42H,5-6,13-19H2,1-4H3,(H,41,46)(H,47,48) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429091
(US10533010, Example I-189 | US11208415, Example I-...)Show SMILES CN(C(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2n1C)c1cccc(c1)C(O)=O |(.49,4.76,;1.26,3.43,;.49,2.09,;1.26,.76,;-1.05,2.09,;-1.95,.85,;-1.56,-.64,;-.07,-1.04,;.33,-2.53,;1.82,-2.93,;2.22,-4.41,;3.7,-4.81,;4.1,-6.3,;5.59,-6.7,;3.01,-7.39,;3.41,-8.88,;1.53,-6.99,;.44,-8.08,;1.13,-5.5,;-3.42,1.32,;-4.75,.55,;-6.09,1.32,;-6.09,2.86,;-7.42,3.63,;-4.75,3.63,;-4.75,5.17,;-3.51,6.08,;-2.17,5.31,;-3.98,7.54,;-5.52,7.54,;-6.29,8.88,;-6,6.08,;-7.33,5.31,;-3.42,2.86,;-1.95,3.34,;-1.18,4.67,;2.8,3.43,;3.57,2.09,;5.11,2.09,;5.88,3.43,;5.14,4.81,;3.57,4.76,;5.91,6.14,;5.14,7.48,;7.45,6.14,)| Show InChI InChI=1S/C35H36Cl2N4O4/c1-19-16-25(17-20(2)31(19)37)45-15-9-12-26-27-13-14-28(36)30(29-21(3)38-41(7)22(29)4)32(27)40(6)33(26)34(42)39(5)24-11-8-10-23(18-24)35(43)44/h8,10-11,13-14,16-18H,9,12,15H2,1-7H3,(H,43,44) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244117
(CHEMBL4094779 | US10533010, Example I-80 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCCn3c12 |(29.45,-25.81,;27.99,-25.34,;27.5,-23.88,;25.96,-23.88,;25.06,-22.64,;25.49,-25.35,;24.03,-25.83,;26.74,-26.25,;26.75,-27.8,;25.42,-28.57,;24.09,-27.8,;25.42,-30.11,;26.75,-30.88,;28.09,-30.11,;29.56,-30.59,;30.04,-32.05,;31.54,-32.37,;32.02,-33.84,;33.53,-34.16,;34,-35.62,;35.5,-35.94,;35.98,-37.39,;37.49,-37.71,;34.95,-38.55,;35.43,-40.01,;33.44,-38.23,;32.41,-39.37,;32.97,-36.76,;30.47,-29.33,;32.03,-29.4,;32.64,-30.81,;33.05,-28.22,;34.54,-28.62,;35.63,-27.53,;35.23,-26.05,;36.31,-24.96,;37.81,-25.36,;38.2,-26.85,;37.11,-27.94,;39.69,-27.25,;40.78,-26.17,;40.09,-28.74,;32.76,-26.69,;31.39,-25.95,;29.97,-26.58,;29.56,-28.08,;28.09,-28.56,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-21-17-27(18-22(2)33(21)39)47-16-7-11-28-29-12-13-30(38)32(31-23(3)40-41(5)24(31)4)34(29)43-15-8-14-42(36(44)35(28)43)20-25-9-6-10-26(19-25)37(45)46/h6,9-10,12-13,17-19H,7-8,11,14-16,20H2,1-5H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148862
(CHEMBL3771322 | US10533010, Example I-280 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(ccn1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.45,4.07,;7.2,5.42,;8.74,5.44,;9.53,4.12,;8.78,2.77,;6.41,6.74,;7.01,7.81,;5.18,6.72,)| Show InChI InChI=1S/C33H34ClN5O4/c1-18-14-24(15-19(2)29(18)34)43-13-7-10-26-25-8-6-9-27(28-20(3)38-39(5)21(28)4)30(25)37-31(26)32(40)36-17-23-16-22(33(41)42)11-12-35-23/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244112
(CHEMBL4060484 | US10533010, Example I-181 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cncc(c1)C(O)=O |(51.14,-43.83,;49.68,-43.36,;49.2,-41.9,;47.66,-41.9,;46.75,-40.66,;47.19,-43.37,;45.72,-43.85,;48.43,-44.27,;48.44,-45.82,;47.11,-46.59,;45.78,-45.82,;47.11,-48.13,;48.45,-48.9,;49.78,-48.13,;51.25,-48.61,;51.73,-50.08,;53.24,-50.4,;53.71,-51.86,;55.22,-52.18,;55.7,-53.64,;57.2,-53.96,;57.68,-55.42,;59.18,-55.73,;56.65,-56.57,;57.12,-58.03,;55.14,-56.25,;54.11,-57.39,;54.66,-54.79,;52.17,-47.36,;51.25,-46.1,;49.78,-46.58,;53.71,-47.36,;54.48,-48.69,;54.48,-46.02,;56.02,-46.02,;56.78,-44.69,;58.31,-44.69,;59.09,-46.02,;58.32,-47.36,;56.78,-47.36,;59.09,-48.69,;60.63,-48.69,;58.32,-50.03,)| Show InChI InChI=1S/C32H31Cl2N5O4/c1-16-11-22(12-17(2)28(16)34)43-10-6-7-23-24-8-9-25(33)27(26-18(3)38-39(5)19(26)4)29(24)37-30(23)31(40)36-21-13-20(32(41)42)14-35-15-21/h8-9,11-15,37H,6-7,10H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244187
(CHEMBL4076607 | US10533010, Example I-183 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cc(ccn1)C(O)=O |(8.08,-4.59,;6.61,-4.12,;6.13,-2.65,;4.59,-2.66,;3.68,-1.41,;4.12,-4.12,;2.66,-4.6,;5.37,-5.02,;5.38,-6.57,;4.05,-7.34,;2.72,-6.57,;4.05,-8.89,;5.38,-9.66,;6.71,-8.89,;8.19,-9.37,;8.67,-10.83,;10.17,-11.15,;10.65,-12.61,;12.15,-12.93,;12.63,-14.4,;14.13,-14.71,;14.61,-16.17,;16.12,-16.48,;13.58,-17.32,;14.06,-18.79,;12.07,-17,;11.04,-18.15,;11.6,-15.54,;9.1,-8.11,;8.19,-6.86,;6.71,-7.34,;10.64,-8.11,;11.41,-9.44,;11.41,-6.78,;12.95,-6.77,;13.72,-8.11,;15.25,-8.11,;16.03,-6.78,;15.25,-5.44,;13.71,-5.45,;16.02,-9.45,;17.56,-9.45,;15.25,-10.78,)| Show InChI InChI=1S/C32H31Cl2N5O4/c1-16-13-21(14-17(2)28(16)34)43-12-6-7-22-23-8-9-24(33)27(26-18(3)38-39(5)19(26)4)29(23)37-30(22)31(40)36-25-15-20(32(41)42)10-11-35-25/h8-11,13-15,37H,6-7,12H2,1-5H3,(H,41,42)(H,35,36,40) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429090
(US10533010, Example I-188 | US11208415, Example I-...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)Nc3cccc(c3)C(O)=O)n(C)c12 |(-2.17,5.31,;-3.51,6.08,;-3.98,7.54,;-5.52,7.54,;-6.29,8.88,;-6,6.08,;-7.33,5.31,;-4.75,5.17,;-4.75,3.63,;-6.09,2.86,;-7.42,3.63,;-6.09,1.32,;-4.75,.55,;-3.42,1.32,;-1.95,.85,;-1.56,-.64,;-.07,-1.04,;.33,-2.53,;1.82,-2.93,;2.22,-4.41,;3.7,-4.81,;4.1,-6.3,;5.59,-6.7,;3.01,-7.39,;3.41,-8.88,;1.53,-6.99,;.44,-8.08,;1.13,-5.5,;-1.05,2.09,;.49,2.09,;1.26,.76,;1.26,3.43,;2.8,3.43,;3.57,2.09,;5.11,2.09,;5.88,3.43,;5.14,4.81,;3.57,4.76,;5.91,6.14,;5.14,7.48,;7.45,6.14,;-1.95,3.34,;-1.18,4.67,;-3.42,2.86,)| Show InChI InChI=1S/C34H34Cl2N4O4/c1-18-15-24(16-19(2)30(18)36)44-14-8-11-25-26-12-13-27(35)29(28-20(3)38-40(6)21(28)4)31(26)39(5)32(25)33(41)37-23-10-7-9-22(17-23)34(42)43/h7,9-10,12-13,15-17H,8,11,14H2,1-6H3,(H,37,41)(H,42,43) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244111
(CHEMBL4082389 | US10533010, Example I-39 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(c1)C(O)=O |(30.41,-43.18,;28.94,-42.71,;28.46,-41.25,;26.92,-41.25,;26.01,-40.01,;26.45,-42.72,;24.99,-43.2,;27.7,-43.62,;27.71,-45.16,;26.38,-45.94,;25.05,-45.17,;26.38,-47.48,;27.71,-48.25,;29.04,-47.48,;30.52,-47.96,;31,-49.42,;32.5,-49.74,;32.98,-51.21,;34.48,-51.53,;34.96,-52.99,;36.46,-53.3,;36.94,-54.76,;38.45,-55.08,;35.91,-55.92,;36.39,-57.38,;34.4,-55.6,;33.37,-56.74,;33.93,-54.13,;31.43,-46.7,;30.52,-45.45,;29.04,-45.93,;32.97,-46.7,;33.74,-48.04,;33.74,-45.37,;35.28,-45.37,;36.04,-44.04,;37.58,-44.03,;38.36,-45.37,;37.58,-46.71,;36.05,-46.71,;38.35,-48.04,;39.89,-48.04,;37.58,-49.37,)| Show InChI InChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
US Patent
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428986
(US10533010, Example I-71 | US11208415, Example I-7...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1c[nH]c(c1)C(O)=O |(-2.63,5.31,;-3.97,6.08,;-4.44,7.54,;-5.98,7.54,;-6.75,8.88,;-6.46,6.08,;-7.79,5.31,;-5.21,5.17,;-5.21,3.63,;-6.55,2.86,;-6.55,1.32,;-5.21,.55,;-3.88,1.32,;-2.42,.85,;-2.02,-.64,;-.53,-1.04,;-.13,-2.53,;1.36,-2.93,;1.76,-4.41,;3.24,-4.81,;3.64,-6.3,;5.13,-6.7,;2.55,-7.39,;2.95,-8.88,;1.07,-6.99,;-.02,-8.08,;.67,-5.5,;-1.51,2.09,;-2.42,3.34,;-3.88,2.86,;.03,2.09,;.8,.76,;.8,3.43,;2.34,3.43,;3.11,2.09,;2.63,.63,;3.88,-.28,;5.13,.63,;4.65,2.09,;6.46,-.14,;6.46,-1.68,;7.79,.63,)| Show InChI InChI=1S/C32H34ClN5O4/c1-17-12-22(13-18(2)28(17)33)42-11-7-10-24-23-8-6-9-25(27-19(3)37-38(5)20(27)4)29(23)36-30(24)31(39)35-16-21-14-26(32(40)41)34-15-21/h6,8-9,12-15,34,36H,7,10-11,16H2,1-5H3,(H,35,39)(H,40,41) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148864
(CHEMBL3771122 | US10533010, Example I-74 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(C(O)=O)n(C)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.59,4.13,;7.71,5.17,;7.53,6.7,;8.51,7.44,;6.39,7.18,;9.06,4.42,;10.18,4.94,;8.76,2.91,)| Show InChI InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428971
(US10533010, Example I-23 | US11208415, Example I-2...)Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCCC(O)=O |(-1.45,5.97,;-2.78,6.74,;-3.26,8.21,;-4.8,8.21,;-5.27,6.74,;-6.61,5.97,;-4.03,5.84,;-4.03,4.3,;-5.36,3.53,;-5.36,1.99,;-4.03,1.22,;-2.69,1.99,;-1.23,1.51,;-.83,.03,;.66,-.37,;1.06,-1.86,;2.54,-2.26,;2.94,-3.75,;4.43,-4.14,;4.83,-5.63,;6.32,-6.03,;3.74,-6.72,;4.14,-8.21,;2.25,-6.32,;1.16,-7.41,;1.85,-4.84,;-.32,2.76,;-1.23,4.01,;-2.69,3.53,;1.22,2.76,;1.99,1.43,;1.99,4.09,;3.53,4.09,;4.3,5.43,;5.84,5.43,;6.61,6.76,;6.61,4.09,)| Show InChI InChI=1S/C28H31ClN4O4/c1-15-13-19(14-16(2)25(15)29)37-12-6-9-21-20-7-5-8-22(24-17(3)32-33-18(24)4)26(20)31-27(21)28(36)30-11-10-23(34)35/h5,7-8,13-14,31H,6,9-12H2,1-4H3,(H,30,36)(H,32,33)(H,34,35) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428972
(US10533010, Example I-25a | US11208415, Example I-...)Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(O)=O |(-2.6,6.66,;-3.94,7.43,;-4.41,8.9,;-5.95,8.9,;-6.43,7.43,;-7.76,6.66,;-5.18,6.53,;-5.18,4.99,;-6.52,4.22,;-6.52,2.68,;-5.18,1.91,;-3.85,2.68,;-2.38,2.2,;-1.99,.72,;-3.07,-.37,;-2.68,-1.86,;-3.76,-2.95,;-3.37,-4.44,;-4.45,-5.53,;-4.06,-7.01,;-5.15,-8.1,;-2.57,-7.41,;-2.17,-8.9,;-1.48,-6.32,;.01,-6.72,;-1.88,-4.84,;-1.48,3.45,;-2.38,4.7,;-3.85,4.22,;.06,3.45,;.83,2.12,;.83,4.78,;2.37,4.78,;3.14,3.45,;2.37,2.12,;3.14,.78,;4.68,.78,;5.45,2.12,;4.68,3.45,;6.99,2.12,;7.76,3.45,;7.76,.78,)| Show InChI InChI=1S/C33H33ClN4O4/c1-18-14-24(15-19(2)29(18)34)42-13-7-12-26-25-10-6-11-27(28-20(3)37-38-21(28)4)30(25)36-31(26)32(39)35-17-22-8-5-9-23(16-22)33(40)41/h5-6,8-11,14-16,36H,7,12-13,17H2,1-4H3,(H,35,39)(H,37,38)(H,40,41) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428973
(US10533010, Example I-26 | US11208415, Example I-2...)Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(=O)NS(=O)(=O)c1ccccc1C#N |(2.17,8.13,;3.64,8.61,;4.11,10.07,;5.65,10.07,;6.13,8.61,;7.59,8.13,;4.88,7.7,;4.88,6.16,;6.22,5.39,;6.22,3.85,;4.88,3.08,;3.55,3.85,;2.08,3.38,;1.61,1.91,;2.64,.77,;2.16,-.7,;3.19,-1.84,;2.72,-3.3,;3.75,-4.45,;3.27,-5.91,;4.3,-7.06,;1.76,-6.23,;1.29,-7.7,;.73,-5.09,;-.77,-5.41,;1.21,-3.62,;1.18,4.62,;2.08,5.87,;3.55,5.39,;-.36,4.62,;-1.13,5.96,;-1.13,3.29,;-2.67,3.29,;-3.44,1.96,;-2.67,.62,;-3.44,-.71,;-4.98,-.71,;-5.75,.62,;-4.98,1.96,;-7.29,.62,;-8.06,1.96,;-8.06,-.71,;-9.6,-.71,;-9.6,.83,;-9.6,-2.25,;-11.14,-.71,;-11.91,-2.04,;-13.45,-2.04,;-14.22,-.71,;-13.45,.62,;-11.91,.62,;-11.14,1.96,;-10.37,3.29,)| Show InChI InChI=1S/C40H37ClN6O5S/c1-23-18-30(19-24(2)36(23)41)52-17-9-15-32-31-13-8-14-33(35-25(3)45-46-26(35)4)37(31)44-38(32)40(49)43-22-27-10-7-12-28(20-27)39(48)47-53(50,51)34-16-6-5-11-29(34)21-42/h5-8,10-14,16,18-20,44H,9,15,17,22H2,1-4H3,(H,43,49)(H,45,46)(H,47,48) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428974
(US10533010, Example I-27 | US11208415, Example I-2...)Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(=O)NS(=O)(=O)c1ccc(cc1)[N+]([O-])=O |(-1.39,2.04,;.07,2.51,;.55,3.98,;2.09,3.98,;2.56,2.51,;4.03,2.04,;1.32,1.61,;1.32,.07,;2.65,-.7,;2.65,-2.24,;1.32,-3.01,;-.02,-2.24,;-1.48,-2.72,;-1.96,-4.18,;-.93,-5.33,;-1.4,-6.79,;-.37,-7.94,;-.85,-9.4,;.18,-10.55,;-.29,-12.01,;.74,-13.16,;-1.8,-12.33,;-2.28,-13.8,;-2.83,-11.19,;-4.34,-11.51,;-2.35,-9.72,;-2.39,-1.47,;-1.48,-.23,;-.02,-.7,;-3.93,-1.47,;-4.7,-2.81,;-4.7,-.14,;-3.93,1.19,;-4.7,2.53,;-6.24,2.53,;-7.01,3.86,;-6.24,5.2,;-4.7,5.2,;-3.93,3.86,;-3.93,6.53,;-2.39,6.53,;-4.7,7.86,;-3.93,9.2,;-2.59,8.43,;-5.26,9.97,;-3.16,10.53,;-3.93,11.86,;-3.16,13.2,;-1.62,13.2,;-.85,11.86,;-1.62,10.53,;-.85,14.53,;.69,14.53,;-1.62,15.86,)| Show InChI InChI=1S/C39H37ClN6O7S/c1-22-18-29(19-23(2)35(22)40)53-17-7-12-32-31-10-6-11-33(34-24(3)43-44-25(34)4)36(31)42-37(32)39(48)41-21-26-8-5-9-27(20-26)38(47)45-54(51,52)30-15-13-28(14-16-30)46(49)50/h5-6,8-11,13-16,18-20,42H,7,12,17,21H2,1-4H3,(H,41,48)(H,43,44)(H,45,47) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244185
(CHEMBL4101319 | US10533010, Example I-29 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(O)=O |(28.14,-23.53,;26.67,-23.06,;26.19,-21.6,;24.65,-21.6,;23.74,-20.36,;24.18,-23.07,;22.72,-23.55,;25.43,-23.97,;25.44,-25.52,;24.11,-26.29,;24.11,-27.83,;25.44,-28.6,;26.77,-27.83,;28.25,-28.31,;28.72,-29.78,;30.23,-30.1,;30.71,-31.56,;32.21,-31.88,;32.69,-33.34,;34.19,-33.66,;34.67,-35.12,;36.18,-35.43,;33.64,-36.27,;34.12,-37.73,;32.13,-35.95,;31.1,-37.09,;31.66,-34.49,;29.16,-27.06,;28.25,-25.8,;26.77,-26.28,;30.7,-27.06,;31.47,-28.39,;31.47,-25.72,;33.01,-25.72,;33.78,-24.39,;33,-23.06,;33.77,-21.73,;35.32,-21.73,;36.09,-23.06,;35.32,-24.39,;37.63,-23.06,;38.4,-21.73,;38.4,-24.39,)| Show InChI InChI=1S/C34H35ClN4O4/c1-19-15-25(16-20(2)30(19)35)43-14-8-13-27-26-11-7-12-28(29-21(3)38-39(5)22(29)4)31(26)37-32(27)33(40)36-18-23-9-6-10-24(17-23)34(41)42/h6-7,9-12,15-17,37H,8,13-14,18H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
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KEGG
UniProtKB/SwissProt
B.MOAD
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428976
(US10533010, Example I-30 | US11208415, Example I-3...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(=O)NS(=O)(=O)c1cccc(c1)C#N |(.91,6.78,;2.37,7.26,;2.85,8.72,;4.39,8.72,;5.29,9.97,;4.86,7.26,;6.33,6.78,;3.62,6.35,;3.62,4.81,;4.95,4.04,;4.95,2.5,;3.62,1.73,;2.28,2.5,;.82,2.02,;.34,.56,;1.37,-.58,;.9,-2.05,;1.93,-3.19,;1.45,-4.66,;2.48,-5.8,;2.01,-7.27,;3.04,-8.41,;.5,-7.59,;.02,-9.05,;-.53,-6.44,;-2.04,-6.76,;-.06,-4.98,;-.09,3.27,;.82,4.52,;2.28,4.04,;-1.63,3.27,;-2.4,4.6,;-2.4,1.94,;-3.94,1.94,;-4.71,.6,;-3.94,-.73,;-4.71,-2.06,;-6.25,-2.06,;-7.02,-.73,;-6.25,.6,;-8.56,-.73,;-9.33,-2.06,;-9.33,.6,;-10.87,.6,;-10.87,2.14,;-10.87,-.94,;-12.41,.6,;-13.18,-.73,;-14.72,-.73,;-15.49,.6,;-14.72,1.94,;-13.18,1.94,;-15.49,3.27,;-16.26,4.6,)| Show InChI InChI=1S/C41H39ClN6O5S/c1-24-18-31(19-25(2)37(24)42)53-17-9-16-34-33-14-8-15-35(36-26(3)46-48(5)27(36)4)38(33)45-39(34)41(50)44-23-29-11-6-12-30(20-29)40(49)47-54(51,52)32-13-7-10-28(21-32)22-43/h6-8,10-15,18-21,45H,9,16-17,23H2,1-5H3,(H,44,50)(H,47,49) | PDB
MMDB
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PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148865
(CHEMBL3769699 | US10533010, Example I-31 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCn3c12 |(-4.99,3.6,;-3.83,3.99,;-3.36,5.46,;-1.82,5.47,;-1.1,6.48,;-1.33,4.01,;-.16,3.63,;-2.57,3.12,;-2.56,1.58,;-3.8,.85,;-3.8,-.62,;-2.56,-1.35,;-1.26,-.62,;,-1.35,;0,-2.9,;1.34,-3.66,;1.34,-5.21,;2.68,-5.97,;2.68,-7.51,;4.01,-8.28,;4.01,-9.82,;5.08,-10.44,;2.68,-10.59,;2.68,-11.83,;1.35,-9.82,;.28,-10.44,;1.35,-8.28,;1.26,-.62,;2.54,-1.35,;2.54,-2.59,;3.84,-.62,;5.17,-1.39,;6.51,-.62,;7.84,-1.38,;9.17,-.61,;9.17,.93,;7.83,1.7,;6.5,.92,;7.83,3.24,;8.89,3.86,;6.76,3.85,;3.84,.85,;2.54,1.58,;1.26,.85,;-1.26,.85,)| Show InChI InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44) | PDB
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244141
(CHEMBL4094135 | US10533010, Example I-32 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCCn3c12 |(50.41,-5.64,;48.94,-5.17,;48.46,-3.7,;46.92,-3.71,;46.01,-2.46,;46.45,-5.17,;44.99,-5.65,;47.7,-6.07,;47.71,-7.62,;46.38,-8.39,;46.37,-9.94,;47.71,-10.71,;49.04,-9.94,;50.52,-10.42,;50.99,-11.88,;52.5,-12.2,;52.98,-13.66,;54.48,-13.98,;54.96,-15.45,;56.46,-15.76,;56.94,-17.22,;58.45,-17.53,;55.91,-18.37,;56.39,-19.84,;54.4,-18.05,;53.37,-19.2,;53.92,-16.59,;51.43,-9.16,;52.98,-9.22,;53.6,-10.64,;54,-8.04,;55.49,-8.45,;56.57,-7.36,;56.16,-5.89,;57.23,-4.8,;58.72,-5.18,;59.12,-6.66,;58.04,-7.75,;60.61,-7.05,;61.69,-5.96,;61.02,-8.54,;53.72,-6.51,;52.35,-5.78,;50.92,-6.4,;50.52,-7.91,;49.04,-8.39,)| Show InChI InChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45) | PDB
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| PDB
US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428979
(US10533010, Example I-34 | US11208415, Example I-3...)Show SMILES Cc1c(c(CN2CCCC2)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(O)=O |(-7.76,6,;-6.43,6.77,;-5.18,5.86,;-3.94,6.77,;-2.6,6,;-1.27,6.77,;.2,6.29,;1.1,7.54,;.2,8.78,;-1.27,8.31,;-4.41,8.23,;-5.95,8.23,;-6.72,9.57,;-5.18,4.32,;-6.52,3.55,;-6.52,2.01,;-5.18,1.24,;-3.85,2.01,;-2.38,1.54,;-1.99,.05,;-3.07,-1.04,;-2.68,-2.53,;-3.76,-3.62,;-3.37,-5.1,;-4.45,-6.19,;-4.06,-7.68,;-5.15,-8.77,;-2.57,-8.08,;-2.17,-9.57,;-1.48,-6.99,;.01,-7.39,;-1.88,-5.5,;-1.48,2.78,;-2.38,4.03,;-3.85,3.55,;.06,2.78,;.83,1.45,;.83,4.12,;2.37,4.12,;3.14,2.78,;2.37,1.45,;3.14,.12,;4.68,.12,;5.45,1.45,;4.68,2.78,;6.99,1.45,;7.76,2.78,;7.76,.12,)| Show InChI InChI=1S/C38H42ClN5O4/c1-23-18-28(19-24(2)34(23)39)48-17-9-14-30-29-12-8-13-31(33-25(3)43(4)42-32(33)22-44-15-5-6-16-44)35(29)41-36(30)37(45)40-21-26-10-7-11-27(20-26)38(46)47/h7-8,10-13,18-20,41H,5-6,9,14-17,21-22H2,1-4H3,(H,40,45)(H,46,47) | PDB
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428980
(US10533010, Example I-35 | US11208415, Example I-3...)Show SMILES Cc1c(c(CN2CCCC2)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(=O)NS(=O)(=O)c1ccccc1C#N |(7.07,7.29,;5.61,7.77,;4.36,6.86,;3.11,7.77,;1.65,7.29,;.51,8.32,;-1,8,;-1.77,9.34,;-.74,10.48,;.67,9.85,;3.59,9.23,;5.13,9.23,;6.04,10.48,;4.36,5.32,;5.69,4.55,;5.69,3.01,;4.36,2.24,;3.03,3.01,;1.56,2.54,;1.09,1.07,;2.12,-.07,;1.64,-1.54,;2.67,-2.68,;2.2,-4.15,;3.23,-5.29,;2.75,-6.75,;3.78,-7.9,;1.24,-7.07,;.77,-8.54,;.21,-5.93,;-1.29,-6.25,;.69,-4.47,;.66,3.78,;1.56,5.03,;3.03,4.55,;-.88,3.78,;-1.65,5.12,;-1.65,2.45,;-3.19,2.45,;-3.96,1.12,;-3.19,-.22,;-3.96,-1.55,;-5.5,-1.55,;-6.27,-.22,;-5.5,1.12,;-7.81,-.22,;-8.58,1.12,;-8.58,-1.55,;-10.12,-1.55,;-10.12,-.01,;-10.12,-3.09,;-11.66,-1.55,;-12.43,-2.88,;-13.97,-2.88,;-14.74,-1.55,;-13.97,-.22,;-12.43,-.22,;-11.66,1.12,;-10.89,2.45,)| Show InChI InChI=1S/C45H46ClN7O5S/c1-28-22-34(23-29(2)41(28)46)58-21-11-17-36-35-15-10-16-37(40-30(3)52(4)50-38(40)27-53-19-7-8-20-53)42(35)49-43(36)45(55)48-26-31-12-9-14-32(24-31)44(54)51-59(56,57)39-18-6-5-13-33(39)25-47/h5-6,9-10,12-16,18,22-24,49H,7-8,11,17,19-21,26-27H2,1-4H3,(H,48,55)(H,51,54) | PDB
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| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428981
(US10533010, Example I-36 | US11208415, Example I-3...)Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cccnc2C)C(=O)Nc2cccc(c2)C(O)=O)cc(C)c1Cl Show InChI InChI=1S/C33H30ClN3O4/c1-19-16-24(17-20(2)29(19)34)41-15-7-13-28-27-11-5-10-26(25-12-6-14-35-21(25)3)30(27)37-31(28)32(38)36-23-9-4-8-22(18-23)33(39)40/h4-6,8-12,14,16-18,37H,7,13,15H2,1-3H3,(H,36,38)(H,39,40) | PDB
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428982
(US10533010, Example I-37 | US11208415, Example I-3...)Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cccnc2C)C(=O)Nc2ccc(cc2)C(O)=O)cc(C)c1Cl Show InChI InChI=1S/C33H30ClN3O4/c1-19-17-24(18-20(2)29(19)34)41-16-6-10-28-27-8-4-7-26(25-9-5-15-35-21(25)3)30(27)37-31(28)32(38)36-23-13-11-22(12-14-23)33(39)40/h4-5,7-9,11-15,17-18,37H,6,10,16H2,1-3H3,(H,36,38)(H,39,40) | PDB
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244115
(CHEMBL4076107 | US10533010, Example I-38 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1ccc(cc1)C(O)=O |(46.76,-5.99,;45.3,-5.52,;44.82,-4.05,;43.28,-4.06,;42.37,-2.81,;42.81,-5.52,;41.34,-6,;44.06,-6.42,;44.06,-7.97,;42.74,-8.74,;41.4,-7.97,;42.73,-10.29,;44.07,-11.06,;45.4,-10.29,;46.88,-10.77,;47.35,-12.23,;48.86,-12.55,;49.33,-14.01,;50.84,-14.33,;51.32,-15.8,;52.82,-16.11,;53.3,-17.57,;54.81,-17.88,;52.27,-18.72,;52.74,-20.19,;50.76,-18.4,;49.73,-19.55,;50.28,-16.94,;47.79,-9.51,;46.88,-8.26,;45.4,-8.74,;49.33,-9.51,;50.1,-10.84,;50.1,-8.18,;51.64,-8.18,;52.4,-9.51,;53.94,-9.51,;54.71,-8.18,;53.93,-6.84,;52.4,-6.85,;56.25,-8.18,;57.02,-6.84,;57.02,-9.51,)| Show InChI InChI=1S/C33H32Cl2N4O4/c1-17-15-23(16-18(2)29(17)35)43-14-6-7-24-25-12-13-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-10-8-21(9-11-22)33(41)42/h8-13,15-16,37H,6-7,14H2,1-5H3,(H,36,40)(H,41,42) | PDB
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244111
(CHEMBL4082389 | US10533010, Example I-39 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(c1)C(O)=O |(30.41,-43.18,;28.94,-42.71,;28.46,-41.25,;26.92,-41.25,;26.01,-40.01,;26.45,-42.72,;24.99,-43.2,;27.7,-43.62,;27.71,-45.16,;26.38,-45.94,;25.05,-45.17,;26.38,-47.48,;27.71,-48.25,;29.04,-47.48,;30.52,-47.96,;31,-49.42,;32.5,-49.74,;32.98,-51.21,;34.48,-51.53,;34.96,-52.99,;36.46,-53.3,;36.94,-54.76,;38.45,-55.08,;35.91,-55.92,;36.39,-57.38,;34.4,-55.6,;33.37,-56.74,;33.93,-54.13,;31.43,-46.7,;30.52,-45.45,;29.04,-45.93,;32.97,-46.7,;33.74,-48.04,;33.74,-45.37,;35.28,-45.37,;36.04,-44.04,;37.58,-44.03,;38.36,-45.37,;37.58,-46.71,;36.05,-46.71,;38.35,-48.04,;39.89,-48.04,;37.58,-49.37,)| Show InChI InChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42) | PDB
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428985
(US10533010, Example I-62 | US11208415, Example I-6...)Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1ccc(o1)C(O)=O |(-2.63,5.97,;-3.97,6.74,;-4.44,8.21,;-5.98,8.21,;-6.46,6.74,;-7.79,5.97,;-5.21,5.84,;-5.21,4.3,;-6.55,3.53,;-6.55,1.99,;-5.21,1.22,;-3.88,1.99,;-2.42,1.51,;-2.02,.03,;-.53,-.37,;-.13,-1.86,;1.36,-2.26,;1.76,-3.75,;3.24,-4.14,;3.64,-5.63,;5.13,-6.03,;2.55,-6.72,;2.95,-8.21,;1.07,-6.32,;-.02,-7.41,;.67,-4.84,;-1.51,2.76,;-2.42,4.01,;-3.88,3.53,;.03,2.76,;.8,1.43,;.8,4.09,;2.34,4.09,;3.11,2.76,;2.63,1.29,;3.88,.39,;5.13,1.29,;4.65,2.76,;6.46,.52,;6.46,-1.02,;7.79,1.29,)| Show InChI InChI=1S/C31H31ClN4O5/c1-16-13-21(14-17(2)27(16)32)40-12-6-9-23-22-7-5-8-24(26-18(3)35-36-19(26)4)28(22)34-29(23)30(37)33-15-20-10-11-25(41-20)31(38)39/h5,7-8,10-11,13-14,34H,6,9,12,15H2,1-4H3,(H,33,37)(H,35,36)(H,38,39) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428870
(US10533010, Example I-66 | US11208415, Example I-6...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NCc3ccc(o3)C(O)=O)n(C)c12 |(-2.63,5.31,;-3.97,6.08,;-4.44,7.54,;-5.98,7.54,;-6.75,8.88,;-6.46,6.08,;-7.79,5.31,;-5.21,5.17,;-5.21,3.63,;-6.55,2.86,;-6.55,1.32,;-5.21,.55,;-3.88,1.32,;-2.42,.85,;-2.02,-.64,;-.53,-1.04,;-.13,-2.53,;1.36,-2.93,;1.76,-4.41,;3.24,-4.81,;3.64,-6.3,;5.13,-6.7,;2.55,-7.39,;2.95,-8.88,;1.07,-6.99,;-.02,-8.08,;.67,-5.5,;-1.51,2.09,;.03,2.09,;.8,.76,;.8,3.43,;2.34,3.43,;3.11,2.09,;2.63,.63,;3.88,-.28,;5.13,.63,;4.65,2.09,;6.46,-.14,;6.46,-1.68,;7.79,.63,;-2.42,3.34,;-1.65,4.67,;-3.88,2.86,)| Show InChI InChI=1S/C33H35ClN4O5/c1-18-15-23(16-19(2)29(18)34)42-14-8-11-25-24-9-7-10-26(28-20(3)36-38(6)21(28)4)30(24)37(5)31(25)32(39)35-17-22-12-13-27(43-22)33(40)41/h7,9-10,12-13,15-16H,8,11,14,17H2,1-6H3,(H,35,39)(H,40,41) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428986
(US10533010, Example I-71 | US11208415, Example I-7...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1c[nH]c(c1)C(O)=O |(-2.63,5.31,;-3.97,6.08,;-4.44,7.54,;-5.98,7.54,;-6.75,8.88,;-6.46,6.08,;-7.79,5.31,;-5.21,5.17,;-5.21,3.63,;-6.55,2.86,;-6.55,1.32,;-5.21,.55,;-3.88,1.32,;-2.42,.85,;-2.02,-.64,;-.53,-1.04,;-.13,-2.53,;1.36,-2.93,;1.76,-4.41,;3.24,-4.81,;3.64,-6.3,;5.13,-6.7,;2.55,-7.39,;2.95,-8.88,;1.07,-6.99,;-.02,-8.08,;.67,-5.5,;-1.51,2.09,;-2.42,3.34,;-3.88,2.86,;.03,2.09,;.8,.76,;.8,3.43,;2.34,3.43,;3.11,2.09,;2.63,.63,;3.88,-.28,;5.13,.63,;4.65,2.09,;6.46,-.14,;6.46,-1.68,;7.79,.63,)| Show InChI InChI=1S/C32H34ClN5O4/c1-17-12-22(13-18(2)28(17)33)42-11-7-10-24-23-8-6-9-25(27-19(3)37-38(5)20(27)4)29(23)36-30(24)31(39)35-16-21-14-26(32(40)41)34-15-21/h6,8-9,12-15,34,36H,7,10-11,16H2,1-5H3,(H,35,39)(H,40,41) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244104
(CHEMBL4079912 | US10533010, Example I-72 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccc(c1)C(O)=O |(47.66,-24.65,;46.19,-24.17,;45.71,-22.71,;44.17,-22.72,;43.26,-21.47,;43.7,-24.18,;42.24,-24.66,;44.95,-25.08,;44.96,-26.63,;43.63,-27.4,;42.3,-26.63,;43.63,-28.95,;44.96,-29.72,;46.29,-28.95,;47.77,-29.42,;48.25,-30.89,;49.75,-31.21,;50.23,-32.67,;51.74,-32.99,;52.21,-34.46,;53.71,-34.77,;54.19,-36.23,;55.7,-36.54,;53.16,-37.38,;53.64,-38.85,;51.65,-37.06,;50.62,-38.21,;51.18,-35.6,;48.68,-28.17,;47.77,-26.91,;46.29,-27.39,;50.22,-28.17,;50.99,-29.5,;50.99,-26.83,;52.53,-26.83,;53.3,-25.5,;52.53,-24.18,;53.29,-22.84,;54.84,-22.84,;55.61,-24.17,;54.84,-25.51,;57.15,-24.17,;57.92,-22.84,;57.92,-25.51,)| Show InChI InChI=1S/C34H34Cl2N4O4/c1-18-14-24(15-19(2)30(18)36)44-13-7-10-25-26-11-12-27(35)29(28-20(3)39-40(5)21(28)4)31(26)38-32(25)33(41)37-17-22-8-6-9-23(16-22)34(42)43/h6,8-9,11-12,14-16,38H,7,10,13,17H2,1-5H3,(H,37,41)(H,42,43) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148864
(CHEMBL3771122 | US10533010, Example I-74 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(C(O)=O)n(C)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.59,4.13,;7.71,5.17,;7.53,6.7,;8.51,7.44,;6.39,7.18,;9.06,4.42,;10.18,4.94,;8.76,2.91,)| Show InChI InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244117
(CHEMBL4094779 | US10533010, Example I-80 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCCn3c12 |(29.45,-25.81,;27.99,-25.34,;27.5,-23.88,;25.96,-23.88,;25.06,-22.64,;25.49,-25.35,;24.03,-25.83,;26.74,-26.25,;26.75,-27.8,;25.42,-28.57,;24.09,-27.8,;25.42,-30.11,;26.75,-30.88,;28.09,-30.11,;29.56,-30.59,;30.04,-32.05,;31.54,-32.37,;32.02,-33.84,;33.53,-34.16,;34,-35.62,;35.5,-35.94,;35.98,-37.39,;37.49,-37.71,;34.95,-38.55,;35.43,-40.01,;33.44,-38.23,;32.41,-39.37,;32.97,-36.76,;30.47,-29.33,;32.03,-29.4,;32.64,-30.81,;33.05,-28.22,;34.54,-28.62,;35.63,-27.53,;35.23,-26.05,;36.31,-24.96,;37.81,-25.36,;38.2,-26.85,;37.11,-27.94,;39.69,-27.25,;40.78,-26.17,;40.09,-28.74,;32.76,-26.69,;31.39,-25.95,;29.97,-26.58,;29.56,-28.08,;28.09,-28.56,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-21-17-27(18-22(2)33(21)39)47-16-7-11-28-29-12-13-30(38)32(31-23(3)40-41(5)24(31)4)34(29)43-15-8-14-42(36(44)35(28)43)20-25-9-6-10-26(19-25)37(45)46/h6,9-10,12-13,17-19H,7-8,11,14-16,20H2,1-5H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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PC sid
UniChem
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| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244186
(CHEMBL4063120 | US10533010, Example I-82 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1ccc(cc1)C(O)=O |(9.46,-44.01,;7.99,-43.54,;7.51,-42.08,;5.97,-42.08,;5.06,-40.84,;5.5,-43.55,;4.03,-44.03,;6.75,-44.45,;6.75,-46,;5.43,-46.77,;5.42,-48.31,;6.76,-49.08,;8.09,-48.31,;9.57,-48.79,;10.04,-50.26,;11.55,-50.58,;12.03,-52.04,;13.53,-52.36,;14.01,-53.82,;15.51,-54.14,;15.99,-55.6,;17.5,-55.91,;14.96,-56.75,;15.44,-58.21,;13.45,-56.43,;12.42,-57.57,;12.97,-54.96,;10.48,-47.54,;9.57,-46.28,;8.09,-46.76,;12.02,-47.53,;12.79,-48.87,;12.79,-46.2,;14.33,-46.2,;15.1,-44.87,;16.63,-44.87,;17.4,-43.54,;16.63,-42.2,;15.09,-42.21,;14.32,-43.54,;17.4,-40.87,;16.63,-39.54,;18.94,-40.87,)| Show InChI InChI=1S/C34H35ClN4O4/c1-19-16-25(17-20(2)30(19)35)43-15-7-10-27-26-8-6-9-28(29-21(3)38-39(5)22(29)4)31(26)37-32(27)33(40)36-18-23-11-13-24(14-12-23)34(41)42/h6,8-9,11-14,16-17,37H,7,10,15,18H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
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KEGG
UniProtKB/SwissProt
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UniChem
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| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428991
(US10533010, Example I-83 | US11208415, Example I-8...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4ccc(cc4)C(O)=O)CCCn3c12 |(-2.92,5.31,;-4.26,6.08,;-4.73,7.54,;-6.27,7.54,;-7.04,8.88,;-6.75,6.08,;-8.08,5.31,;-5.5,5.17,;-5.5,3.63,;-6.84,2.86,;-6.84,1.32,;-5.5,.55,;-4.17,1.32,;-2.7,.85,;-2.31,-.64,;-.82,-1.04,;-.42,-2.53,;1.07,-2.93,;1.47,-4.41,;2.95,-4.81,;3.35,-6.3,;4.84,-6.7,;2.26,-7.39,;2.66,-8.88,;.78,-6.99,;-.31,-8.08,;.38,-5.5,;-1.8,2.09,;-.26,2.09,;.51,.76,;.75,3.25,;2.24,2.85,;3.33,3.94,;4.82,3.54,;5.9,4.63,;5.51,6.12,;4.02,6.52,;2.93,5.43,;6.6,7.21,;8.08,6.81,;6.2,8.7,;.48,4.77,;-.88,5.5,;-2.3,4.89,;-2.7,3.34,;-4.17,2.86,)| Show InChI InChI=1S/C37H39ClN4O4/c1-22-19-28(20-23(2)33(22)38)46-18-7-11-30-29-9-6-10-31(32-24(3)39-40(5)25(32)4)34(29)42-17-8-16-41(36(43)35(30)42)21-26-12-14-27(15-13-26)37(44)45/h6,9-10,12-15,19-20H,7-8,11,16-18,21H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428992
(US10533010, Example I-85 | US11208415, Example I-8...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)-c4nnn[nH]4)CCn3c12 |(-2.94,5.1,;-4.27,5.87,;-4.75,7.33,;-6.29,7.33,;-7.06,8.67,;-6.76,5.87,;-8.1,5.1,;-5.52,4.96,;-5.52,3.42,;-6.85,2.65,;-6.85,1.11,;-5.52,.34,;-4.18,1.11,;-2.72,.64,;-2.32,-.85,;-.83,-1.25,;-.43,-2.74,;1.05,-3.14,;1.45,-4.62,;2.94,-5.02,;3.34,-6.51,;4.83,-6.91,;2.25,-7.6,;2.65,-9.09,;.76,-7.2,;-.33,-8.29,;.36,-5.71,;-1.81,1.88,;-.28,2.04,;.81,.95,;.34,3.45,;1.83,3.85,;2.23,5.34,;1.14,6.43,;1.54,7.91,;3.03,8.31,;4.12,7.22,;3.72,5.73,;5.6,7.62,;6.85,6.72,;8.1,7.62,;7.62,9.09,;6.08,9.09,;-.56,4.7,;-2.09,4.54,;-2.72,3.13,;-4.18,2.65,)| Show InChI InChI=1S/C36H37ClN8O2/c1-21-17-27(18-22(2)32(21)37)47-16-8-13-29-28-11-7-12-30(31-23(3)40-43(5)24(31)4)33(28)45-15-14-44(36(46)34(29)45)20-25-9-6-10-26(19-25)35-38-41-42-39-35/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,38,39,41,42) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428993
(US10533010, Example I-86 | US11208415, Example I-8...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cc(cc(c4)[N+]([O-])=O)C(O)=O)CCCn3c12 |(-3.12,5.2,;-4.46,5.97,;-4.93,7.43,;-6.47,7.43,;-7.24,8.77,;-6.95,5.97,;-8.28,5.2,;-5.7,5.06,;-5.7,3.52,;-7.04,2.75,;-7.04,1.21,;-5.7,.44,;-4.37,1.21,;-2.9,.74,;-2.51,-.75,;-1.02,-1.15,;-.62,-2.64,;.87,-3.04,;1.27,-4.52,;2.75,-4.92,;3.15,-6.41,;4.64,-6.81,;2.06,-7.5,;2.46,-8.99,;.58,-7.1,;-.51,-8.19,;.18,-5.61,;-2,1.98,;-.46,1.98,;.31,.65,;.55,3.14,;2.04,2.74,;3.13,3.83,;2.73,5.32,;3.82,6.41,;5.31,6.01,;5.76,4.51,;4.62,3.43,;7.25,4.11,;7.65,2.62,;8.34,5.2,;3.42,7.9,;4.51,8.99,;1.93,8.3,;.28,4.66,;-1.08,5.39,;-2.49,4.78,;-2.9,3.23,;-4.37,2.75,)| Show InChI InChI=1S/C37H38ClN5O6/c1-21-15-28(16-22(2)33(21)38)49-14-7-11-30-29-9-6-10-31(32-23(3)39-40(5)24(32)4)34(29)42-13-8-12-41(36(44)35(30)42)20-25-17-26(37(45)46)19-27(18-25)43(47)48/h6,9-10,15-19H,7-8,11-14,20H2,1-5H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244174
(CHEMBL4087084 | US10533010, Example I-87 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4ccc(cc4)C(O)=O)CCCn3c12 |(70.5,-25.21,;69.03,-24.74,;68.55,-23.28,;67.01,-23.28,;66.11,-22.04,;66.54,-24.75,;65.08,-25.23,;67.79,-25.65,;67.8,-27.2,;66.47,-27.97,;65.14,-27.2,;66.47,-29.51,;67.8,-30.28,;69.14,-29.51,;70.61,-29.99,;71.09,-31.46,;72.59,-31.78,;73.07,-33.24,;74.58,-33.56,;75.05,-35.02,;76.55,-35.34,;77.03,-36.8,;78.54,-37.11,;76,-37.95,;76.48,-39.41,;74.49,-37.63,;73.46,-38.77,;74.02,-36.17,;71.52,-28.73,;73.08,-28.8,;73.69,-30.21,;74.1,-27.62,;75.58,-28.02,;76.68,-26.93,;78.16,-27.34,;79.25,-26.25,;78.86,-24.76,;77.36,-24.36,;76.28,-25.45,;79.95,-23.67,;79.55,-22.19,;81.43,-24.07,;73.81,-26.09,;72.44,-25.36,;71.02,-25.98,;70.61,-27.48,;69.14,-27.96,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-21-18-27(19-22(2)33(21)39)47-17-6-8-28-29-13-14-30(38)32(31-23(3)40-41(5)24(31)4)34(29)43-16-7-15-42(36(44)35(28)43)20-25-9-11-26(12-10-25)37(45)46/h9-14,18-19H,6-8,15-17,20H2,1-5H3,(H,45,46) | PDB
MMDB
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KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428995
(US10533010, Example I-88 | US11208415, Example I-8...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4ccc(cc4)-c4nnn[nH]4)CCCn3c12 |(-3.36,5.13,;-4.7,5.9,;-5.17,7.37,;-6.71,7.37,;-7.48,8.7,;-7.19,5.9,;-8.52,5.13,;-5.94,5,;-5.94,3.46,;-7.28,2.69,;-7.28,1.15,;-5.94,.38,;-4.61,1.15,;-3.15,.67,;-2.75,-.82,;-1.26,-1.21,;-.86,-2.7,;.63,-3.1,;1.02,-4.59,;2.51,-4.99,;2.91,-6.47,;4.4,-6.87,;1.82,-7.56,;2.22,-9.05,;.33,-7.16,;-.75,-8.25,;-.06,-5.68,;-2.24,1.92,;-.7,1.92,;.07,.58,;.31,3.08,;1.8,2.68,;2.89,3.77,;4.37,3.37,;5.46,4.46,;5.07,5.95,;3.58,6.34,;2.49,5.26,;6.15,7.03,;7.62,6.56,;8.52,7.8,;7.62,9.05,;6.15,8.57,;.04,4.59,;-1.32,5.32,;-2.74,4.72,;-3.15,3.16,;-4.61,2.69,)| Show InChI InChI=1S/C37H39ClN8O2/c1-22-19-28(20-23(2)33(22)38)48-18-7-11-30-29-9-6-10-31(32-24(3)41-44(5)25(32)4)34(29)46-17-8-16-45(37(47)35(30)46)21-26-12-14-27(15-13-26)36-39-42-43-40-36/h6,9-10,12-15,19-20H,7-8,11,16-18,21H2,1-5H3,(H,39,40,42,43) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428996
(US10533010, Example I-89 | US11208415, Example I-8...)Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cccn1CC(O)=O |(-2.86,5.31,;-4.19,6.08,;-4.67,7.54,;-6.21,7.54,;-6.98,8.88,;-6.68,6.08,;-8.02,5.31,;-5.44,5.17,;-5.44,3.63,;-6.77,2.86,;-6.77,1.32,;-5.44,.55,;-4.1,1.32,;-2.64,.85,;-2.24,-.64,;-.75,-1.04,;-.35,-2.53,;1.13,-2.93,;1.53,-4.41,;3.02,-4.81,;3.42,-6.3,;4.91,-6.7,;2.33,-7.39,;2.73,-8.88,;.84,-6.99,;-.25,-8.08,;.44,-5.5,;-1.73,2.09,;-2.64,3.34,;-4.1,2.86,;-.19,2.09,;.58,.76,;.58,3.43,;2.12,3.43,;2.89,2.09,;1.98,.85,;2.89,-.4,;4.35,.08,;4.35,1.62,;5.44,2.71,;6.93,2.31,;8.02,3.4,;7.33,.82,)| Show InChI InChI=1S/C33H36ClN5O4/c1-19-15-24(16-20(2)30(19)34)43-14-8-12-26-25-10-6-11-27(29-21(3)37-38(5)22(29)4)31(25)36-32(26)33(42)35-17-23-9-7-13-39(23)18-28(40)41/h6-7,9-11,13,15-16,36H,8,12,14,17-18H2,1-5H3,(H,35,42)(H,40,41) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428997
(US10533010, Example I-90 | US11208415, Example I-9...)Show SMILES CN1CCN(CC1)c1cc(NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)ccc1C(O)=O |(7.81,9.49,;7.04,8.15,;7.81,6.82,;7.04,5.48,;5.5,5.48,;4.73,6.82,;5.5,8.15,;4.73,4.15,;3.19,4.15,;2.42,2.82,;.88,2.82,;.11,1.48,;.88,.15,;-1.43,1.48,;-2.34,2.73,;-3.8,2.25,;-5.14,3.02,;-5.14,4.56,;-3.89,5.47,;-2.56,4.7,;-4.37,6.93,;-5.91,6.93,;-6.68,8.27,;-6.38,5.47,;-7.72,4.7,;-6.47,2.25,;-7.81,3.02,;-6.47,.71,;-5.14,-.06,;-3.8,.71,;-2.34,.24,;-1.94,-1.25,;-.45,-1.65,;-.06,-3.14,;1.43,-3.54,;1.83,-5.02,;3.32,-5.42,;3.72,-6.91,;5.2,-7.31,;2.63,-8,;3.03,-9.49,;1.14,-7.6,;.05,-8.69,;.74,-6.11,;3.19,1.48,;4.73,1.48,;5.55,2.82,;7.09,2.82,;7.86,1.48,;7.86,4.15,)| Show InChI InChI=1S/C38H42Cl2N6O4/c1-21-18-26(19-22(2)34(21)40)50-17-7-8-27-28-11-12-30(39)33(32-23(3)43-45(6)24(32)4)35(28)42-36(27)37(47)41-25-9-10-29(38(48)49)31(20-25)46-15-13-44(5)14-16-46/h9-12,18-20,42H,7-8,13-17H2,1-6H3,(H,41,47)(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428998
(US10533010, Example I-91 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1ccc(C(O)=O)c(c1)N1CCOCC1 |(-2.56,5.31,;-3.89,6.08,;-4.37,7.54,;-5.91,7.54,;-6.68,8.88,;-6.38,6.08,;-7.72,5.31,;-5.14,5.17,;-5.14,3.63,;-6.47,2.86,;-7.81,3.63,;-6.47,1.32,;-5.14,.55,;-3.8,1.32,;-2.34,.85,;-1.94,-.64,;-.45,-1.04,;-.06,-2.53,;1.43,-2.93,;1.83,-4.41,;3.32,-4.81,;3.72,-6.3,;5.2,-6.7,;2.63,-7.39,;3.03,-8.88,;1.14,-6.99,;.05,-8.08,;.74,-5.5,;-1.43,2.09,;-2.34,3.34,;-3.8,2.86,;.11,2.09,;.88,.76,;.88,3.43,;2.42,3.43,;3.19,2.09,;4.73,2.09,;5.55,3.43,;7.09,3.43,;7.86,2.09,;7.86,4.76,;4.73,4.76,;3.19,4.76,;5.5,6.09,;7.04,6.09,;7.81,7.43,;7.04,8.76,;5.5,8.76,;4.73,7.43,)| Show InChI InChI=1S/C37H39Cl2N5O5/c1-20-17-25(18-21(2)33(20)39)49-14-6-7-26-27-10-11-29(38)32(31-22(3)42-43(5)23(31)4)34(27)41-35(26)36(45)40-24-8-9-28(37(46)47)30(19-24)44-12-15-48-16-13-44/h8-11,17-19,41H,6-7,12-16H2,1-5H3,(H,40,45)(H,46,47) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM428999
(US10533010, Example I-92 | US11208415, Example I-9...)Show SMILES CN(C)CCN(C)c1cc(NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)ccc1C(O)=O |(7.81,6.82,;7.04,8.15,;7.81,9.49,;5.5,8.15,;4.73,6.82,;5.5,5.48,;7.04,5.48,;4.73,4.15,;3.19,4.15,;2.42,2.82,;.88,2.82,;.11,1.48,;.88,.15,;-1.43,1.48,;-2.34,2.73,;-3.8,2.25,;-5.14,3.02,;-5.14,4.56,;-3.89,5.47,;-2.56,4.7,;-4.37,6.93,;-5.91,6.93,;-6.68,8.27,;-6.38,5.47,;-7.72,4.7,;-6.47,2.25,;-7.81,3.02,;-6.47,.71,;-5.14,-.06,;-3.8,.71,;-2.34,.24,;-1.94,-1.25,;-.45,-1.65,;-.06,-3.14,;1.43,-3.54,;1.83,-5.02,;3.32,-5.42,;3.72,-6.91,;5.2,-7.31,;2.63,-8,;3.03,-9.49,;1.14,-7.6,;.05,-8.69,;.74,-6.11,;3.19,1.48,;4.73,1.48,;5.55,2.82,;7.09,2.82,;7.86,1.48,;7.86,4.15,)| Show InChI InChI=1S/C38H44Cl2N6O4/c1-21-18-26(19-22(2)34(21)40)50-17-9-10-27-28-13-14-30(39)33(32-23(3)43-46(8)24(32)4)35(28)42-36(27)37(47)41-25-11-12-29(38(48)49)31(20-25)45(7)16-15-44(5)6/h11-14,18-20,42H,9-10,15-17H2,1-8H3,(H,41,47)(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429000
(US10533010, Example I-93 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(C(O)=O)c(c1)C(F)(F)F |(-2.73,5.31,;-4.07,6.08,;-4.54,7.54,;-6.08,7.54,;-6.85,8.88,;-6.56,6.08,;-7.89,5.31,;-5.31,5.17,;-5.31,3.63,;-6.65,2.86,;-7.98,3.63,;-6.65,1.32,;-5.31,.55,;-3.98,1.32,;-2.52,.85,;-2.12,-.64,;-.63,-1.04,;-.23,-2.53,;1.26,-2.93,;1.66,-4.41,;3.14,-4.81,;3.54,-6.3,;5.03,-6.7,;2.45,-7.39,;2.85,-8.88,;.97,-6.99,;-.12,-8.08,;.57,-5.5,;-1.61,2.09,;-.07,2.09,;.7,.76,;.94,3.25,;.67,4.77,;-.69,5.5,;-2.11,4.89,;-2.52,3.34,;-3.98,2.86,;2.43,2.85,;2.83,1.37,;4.32,.97,;5.4,2.06,;6.89,1.66,;7.98,2.75,;7.29,.17,;5.05,3.58,;3.52,3.94,;6.13,4.67,;7.22,5.76,;5.05,5.76,;7.22,3.58,)| Show InChI InChI=1S/C37H35Cl2F3N4O4/c1-19-16-24(17-20(2)32(19)39)50-15-6-8-25-26-11-12-29(38)31(30-21(3)43-44(5)22(30)4)33(26)46-14-7-13-45(35(47)34(25)46)23-9-10-27(36(48)49)28(18-23)37(40,41)42/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429001
(US10533010, Example I-94 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(C(O)=O)c(F)c1 |(-2.73,5.31,;-4.07,6.08,;-4.54,7.54,;-6.08,7.54,;-6.85,8.88,;-6.56,6.08,;-7.89,5.31,;-5.31,5.17,;-5.31,3.63,;-6.65,2.86,;-7.98,3.63,;-6.65,1.32,;-5.31,.55,;-3.98,1.32,;-2.52,.85,;-2.12,-.64,;-.63,-1.04,;-.23,-2.53,;1.26,-2.93,;1.66,-4.41,;3.14,-4.81,;3.54,-6.3,;5.03,-6.7,;2.45,-7.39,;2.85,-8.88,;.97,-6.99,;-.12,-8.08,;.57,-5.5,;-1.61,2.09,;-.07,2.09,;.7,.76,;.94,3.25,;.67,4.77,;-.69,5.5,;-2.11,4.89,;-2.52,3.34,;-3.98,2.86,;2.43,2.85,;2.83,1.37,;4.32,.97,;5.4,2.06,;6.89,1.66,;7.98,2.75,;7.29,.17,;5.01,3.54,;6.09,4.63,;3.52,3.94,)| Show InChI InChI=1S/C36H35Cl2FN4O4/c1-19-16-24(17-20(2)32(19)38)47-15-6-8-25-26-11-12-28(37)31(30-21(3)40-41(5)22(30)4)33(26)43-14-7-13-42(35(44)34(25)43)23-9-10-27(36(45)46)29(39)18-23/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429002
(US10533010, Example I-95 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(cc1F)C(O)=O |(-2.73,5.31,;-4.07,6.08,;-4.54,7.54,;-6.08,7.54,;-6.85,8.88,;-6.56,6.08,;-7.89,5.31,;-5.31,5.17,;-5.31,3.63,;-6.65,2.86,;-7.98,3.63,;-6.65,1.32,;-5.31,.55,;-3.98,1.32,;-2.52,.85,;-2.12,-.64,;-.63,-1.04,;-.23,-2.53,;1.26,-2.93,;1.66,-4.41,;3.14,-4.81,;3.54,-6.3,;5.03,-6.7,;2.45,-7.39,;2.85,-8.88,;.97,-6.99,;-.12,-8.08,;.57,-5.5,;-1.61,2.09,;-.07,2.09,;.7,.76,;.94,3.25,;.67,4.77,;-.69,5.5,;-2.11,4.89,;-2.52,3.34,;-3.98,2.86,;2.43,2.85,;2.83,1.37,;4.32,.97,;5.4,2.06,;5.01,3.54,;3.52,3.94,;3.12,5.43,;6.89,1.66,;7.98,2.75,;7.29,.17,)| Show InChI InChI=1S/C36H35Cl2FN4O4/c1-19-16-24(17-20(2)32(19)38)47-15-6-8-25-26-10-11-27(37)31(30-21(3)40-41(5)22(30)4)33(26)43-14-7-13-42(35(44)34(25)43)29-12-9-23(36(45)46)18-28(29)39/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429003
(US10533010, Example I-96 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(C(O)=O)c1C |(-2.53,5.31,;-3.87,6.08,;-4.34,7.54,;-5.88,7.54,;-6.65,8.88,;-6.36,6.08,;-7.69,5.31,;-5.11,5.17,;-5.11,3.63,;-6.45,2.86,;-7.78,3.63,;-6.45,1.32,;-5.11,.55,;-3.78,1.32,;-2.32,.85,;-1.92,-.64,;-.43,-1.04,;-.03,-2.53,;1.46,-2.93,;1.85,-4.41,;3.34,-4.81,;3.74,-6.3,;5.23,-6.7,;2.65,-7.39,;3.05,-8.88,;1.16,-6.99,;.08,-8.08,;.77,-5.5,;-1.41,2.09,;.13,2.09,;.9,.76,;1.14,3.25,;.87,4.77,;-.49,5.5,;-1.91,4.89,;-2.32,3.34,;-3.78,2.86,;2.63,2.85,;3.03,1.37,;4.51,.97,;5.6,2.06,;5.21,3.54,;6.29,4.63,;7.78,4.23,;5.9,6.12,;3.72,3.94,;3.32,5.43,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-20-18-25(19-21(2)33(20)39)47-17-8-11-27-28-13-14-29(38)32(31-23(4)40-41(6)24(31)5)34(28)43-16-9-15-42(36(44)35(27)43)30-12-7-10-26(22(30)3)37(45)46/h7,10,12-14,18-19H,8-9,11,15-17H2,1-6H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429004
(US10533010, Example I-97 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(cc1C)C(O)=O |(-2.73,5.31,;-4.07,6.08,;-4.54,7.54,;-6.08,7.54,;-6.85,8.88,;-6.56,6.08,;-7.89,5.31,;-5.31,5.17,;-5.31,3.63,;-6.65,2.86,;-7.98,3.63,;-6.65,1.32,;-5.31,.55,;-3.98,1.32,;-2.52,.85,;-2.12,-.64,;-.63,-1.04,;-.23,-2.53,;1.26,-2.93,;1.66,-4.41,;3.14,-4.81,;3.54,-6.3,;5.03,-6.7,;2.45,-7.39,;2.85,-8.88,;.97,-6.99,;-.12,-8.08,;.57,-5.5,;-1.61,2.09,;-.07,2.09,;.7,.76,;.94,3.25,;.67,4.77,;-.69,5.5,;-2.11,4.89,;-2.52,3.34,;-3.98,2.86,;2.43,2.85,;2.83,1.37,;4.32,.97,;5.4,2.06,;5.01,3.54,;3.52,3.94,;3.12,5.43,;6.89,1.66,;7.98,2.75,;7.29,.17,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-20-17-25(37(45)46)10-13-30(20)42-14-8-15-43-34-28(11-12-29(38)32(34)31-23(4)40-41(6)24(31)5)27(35(43)36(42)44)9-7-16-47-26-18-21(2)33(39)22(3)19-26/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429005
(US10533010, Example I-98 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(C)c(c1)C(O)=O |(-2.53,5.31,;-3.87,6.08,;-4.34,7.54,;-5.88,7.54,;-6.65,8.88,;-6.36,6.08,;-7.69,5.31,;-5.11,5.17,;-5.11,3.63,;-6.45,2.86,;-7.78,3.63,;-6.45,1.32,;-5.11,.55,;-3.78,1.32,;-2.32,.85,;-1.92,-.64,;-.43,-1.04,;-.03,-2.53,;1.46,-2.93,;1.85,-4.41,;3.34,-4.81,;3.74,-6.3,;5.23,-6.7,;2.65,-7.39,;3.05,-8.88,;1.16,-6.99,;.08,-8.08,;.77,-5.5,;-1.41,2.09,;.13,2.09,;.9,.76,;1.14,3.25,;.87,4.77,;-.49,5.5,;-1.91,4.89,;-2.32,3.34,;-3.78,2.86,;2.63,2.85,;3.03,1.37,;4.51,.97,;5.6,2.06,;7.09,1.66,;5.21,3.54,;3.72,3.94,;6.29,4.63,;7.78,4.23,;5.9,6.12,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-20-10-11-25(19-29(20)37(45)46)42-14-8-15-43-34-28(12-13-30(38)32(34)31-23(4)40-41(6)24(31)5)27(35(43)36(42)44)9-7-16-47-26-17-21(2)33(39)22(3)18-26/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429006
(US10533010, Example I-99 | US11208415, Example I-9...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1ccc(C(O)=O)c(C)c1 |(-2.73,5.31,;-4.07,6.08,;-4.54,7.54,;-6.08,7.54,;-6.85,8.88,;-6.56,6.08,;-7.89,5.31,;-5.31,5.17,;-5.31,3.63,;-6.65,2.86,;-7.98,3.63,;-6.65,1.32,;-5.31,.55,;-3.98,1.32,;-2.52,.85,;-2.12,-.64,;-.63,-1.04,;-.23,-2.53,;1.26,-2.93,;1.66,-4.41,;3.14,-4.81,;3.54,-6.3,;5.03,-6.7,;2.45,-7.39,;2.85,-8.88,;.97,-6.99,;-.12,-8.08,;.57,-5.5,;-1.61,2.09,;-.07,2.09,;.7,.76,;.94,3.25,;.67,4.77,;-.69,5.5,;-2.11,4.89,;-2.52,3.34,;-3.98,2.86,;2.43,2.85,;2.83,1.37,;4.32,.97,;5.4,2.06,;6.89,1.66,;7.98,2.75,;7.29,.17,;5.01,3.54,;6.09,4.63,;3.52,3.94,)| Show InChI InChI=1S/C37H38Cl2N4O4/c1-20-17-25(10-11-27(20)37(45)46)42-14-8-15-43-34-29(12-13-30(38)32(34)31-23(4)40-41(6)24(31)5)28(35(43)36(42)44)9-7-16-47-26-18-21(2)33(39)22(3)19-26/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,45,46) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
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