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Compile Data Set for Download or QSAR

Found 3042 hits with Last Name = 'mills' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605355
PNG
(CHEMBL5170717)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@@H](C1CC1)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605350
PNG
(CHEMBL5177656)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605353
PNG
(CHEMBL5190717)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C1CC1)c1cc(C)ccn1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605352
PNG
(CHEMBL5198319)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@H](C1CC1)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605350
PNG
(CHEMBL5177656)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605349
PNG
(CHEMBL5191181)
Show SMILES CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(CC)nc2C(F)(F)F)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605348
PNG
(CHEMBL5183319)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)ccn3)CCc12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605347
PNG
(CHEMBL5174178)
Show SMILES CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605346
PNG
(CHEMBL5177738)
Show SMILES COc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468736
PNG
(US10807959, Example 5)
Show SMILES Cc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(c2)-c2ccc(F)nc2C)ccc1Cl |t:13|
Show InChI InChI=1S/C25H25ClFN5O/c1-15-9-17(3-5-22(15)26)13-30-24(33)20-11-18(14-31-25-28-7-8-29-25)10-19(12-20)21-4-6-23(27)32-16(21)2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,33)(H2,28,29,31)
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US Patent
0.0200n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
A Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) assay that measures the displacement of the 10mer-Thr-FAM probe in response to compo...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605356
PNG
(CHEMBL5170071)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@H](C1CC1)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50520131
PNG
(CHEMBL4588661)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Show InChI InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605323
PNG
(CHEMBL5174357)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C(F)(F)F)C2=O)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605325
PNG
(CHEMBL5199203)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)ncc3C)C2=O)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605330
PNG
(CHEMBL5201192)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605331
PNG
(CHEMBL5190578)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccn(C)c2=N)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605332
PNG
(CHEMBL5195031)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605336
PNG
(CHEMBL5202831)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605343
PNG
(CHEMBL5190556)
Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cc(C)ccn3)C(=O)c2c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468925
PNG
(US10807959, Example B64)
Show SMILES Cc1nc(F)ccc1-c1cc(CNC2=NCCN2)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1 |t:14|
Show InChI InChI=1S/C24H22Cl2FN5O/c1-14-19(3-5-22(27)32-14)17-8-16(13-31-24-28-6-7-29-24)9-18(11-17)23(33)30-12-15-2-4-20(25)21(26)10-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,30,33)(H2,28,29,31)
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US Patent
0.0210n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605322
PNG
(CHEMBL5169425)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)cnc3C)C2=O)cc(OC)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605327
PNG
(CHEMBL5181314)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cn(C)nc2C)cc(OC)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605329
PNG
(CHEMBL5186072)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cc(C)nn2C)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605354
PNG
(CHEMBL5179388)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@H](C)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605339
PNG
(CHEMBL5171051)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4C4CC4)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605337
PNG
(CHEMBL5192283)
Show SMILES CCc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cc(OC)cc(OC)c3)C(=O)c2c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605324
PNG
(CHEMBL5182982)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccncc3C)C2=O)cc(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605351
PNG
(CHEMBL5180435)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@H](C)c1cc(OC)ccn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50521464
PNG
(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
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MMDB

NCI pathway
KEGG

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0.0300n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50521464
PNG
(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
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0.0300n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50521464
PNG
(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
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0.0300n/an/an/an/an/an/an/an/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
3D Structure (crystal)
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468927
PNG
(US10807959, Example B74)
Show SMILES Cc1cc(ccn1)-c1cc(CNC2=NCCN2)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1 |t:13|
Show InChI InChI=1S/C24H23Cl2N5O/c1-15-8-18(4-5-27-15)19-9-17(14-31-24-28-6-7-29-24)10-20(12-19)23(32)30-13-16-2-3-21(25)22(26)11-16/h2-5,8-12H,6-7,13-14H2,1H3,(H,30,32)(H2,28,29,31)
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0.0310n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468928
PNG
(US10807959, Example B81)
Show SMILES Cc1cc(ccn1)-c1cc(CNC2=NCCN2)cc(c1)C(=O)NCc1cc(Cl)cc(Cl)c1 |t:13|
Show InChI InChI=1S/C24H23Cl2N5O/c1-15-6-18(2-3-27-15)19-7-16(14-31-24-28-4-5-29-24)8-20(11-19)23(32)30-13-17-9-21(25)12-22(26)10-17/h2-3,6-12H,4-5,13-14H2,1H3,(H,30,32)(H2,28,29,31)
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0.0330n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605318
PNG
(CHEMBL5171315)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3OC)C2=O)cc(OC)c1
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0.0330n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605319
PNG
(CHEMBL5171953)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3O)C2=O)cc(OC)c1
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0.0350n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605320
PNG
(CHEMBL5202878)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C)C2=O)cc(OC)c1
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0.0360n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468938
PNG
(US10807959, Example B109)
Show SMILES COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(c2)-c2cc(C)cnc2F)cc(OC)c1 |t:14|
Show InChI InChI=1S/C26H28FN5O3/c1-16-6-23(24(27)30-13-16)19-7-17(15-32-26-28-4-5-29-26)8-20(11-19)25(33)31-14-18-9-21(34-2)12-22(10-18)35-3/h6-13H,4-5,14-15H2,1-3H3,(H,31,33)(H2,28,29,32)
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0.0380n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605342
PNG
(CHEMBL5194215)
Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cccc(C)n3)C(=O)c2c1
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0.0390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50520121
PNG
(CHEMBL4441671 | US10844044, Example 1)
Show SMILES Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)
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0.0440n/an/an/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer...


J Med Chem 63: 656-675 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01608
BindingDB Entry DOI: 10.7270/Q2HD801W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605326
PNG
(CHEMBL5206455)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2conc2C)cc(OC)c1
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0.0460n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605321
PNG
(CHEMBL5182077)
Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3OC)C2=O)cc(OC)c1
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0.0550n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50605345
PNG
(CHEMBL5190202)
Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3ccnc(C)c3)C(=O)c2c1
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0.0640n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50521465
PNG
(CHEMBL4449014 | US11596639, Example 88)
Show SMILES C[C@@H]1CN(c2cn(C)c3cc(ccc23)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,(7.6,-25.05,;8.51,-26.3,;10.05,-26.14,;10.96,-27.38,;12.49,-27.38,;13.4,-26.13,;14.86,-26.6,;16.1,-25.69,;14.86,-28.13,;16.01,-29.15,;15.7,-30.65,;14.24,-31.13,;13.09,-30.11,;13.41,-28.61,;16.85,-31.67,;16.54,-33.18,;18.31,-31.18,;10.33,-28.79,;11.23,-30.04,;8.8,-28.95,;7.89,-30.2,;7.88,-31.73,;9.21,-32.52,;9.19,-34.06,;10.52,-34.84,;10.5,-36.38,;11.82,-37.15,;11.81,-38.69,;13.15,-39.47,;10.47,-39.45,;10.46,-40.99,;9.14,-38.67,;7.8,-39.43,;9.16,-37.13,;6.43,-29.72,;5.09,-30.5,;3.76,-29.73,;3.76,-28.19,;2.43,-27.42,;5.09,-27.42,;5.08,-24.52,;3.83,-23.62,;2.37,-24.1,;4.3,-22.15,;5.84,-22.15,;6.74,-20.9,;6.32,-23.61,;7.79,-24.08,;6.43,-28.18,;7.89,-27.7,)|
Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-12-13-30(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)31-17-25(39(48)49)10-11-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
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0.0810n/an/an/an/an/an/an/an/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
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468936
PNG
(US10807959, Example B99)
Show SMILES Cc1cc(cnc1F)-c1cc(CNC2=NCCN2)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1 |t:14|
Show InChI InChI=1S/C24H22Cl2FN5O/c1-14-6-19(13-30-22(14)27)17-7-16(12-32-24-28-4-5-29-24)8-18(10-17)23(33)31-11-15-2-3-20(25)21(26)9-15/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,31,33)(H2,28,29,32)
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0.0870n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468939
PNG
(US10807959, Example B111)
Show SMILES Cc1cc(cc(C)n1)-c1cc(CNC2=NCCN2)cc(c1)C(=O)NCc1cc(Cl)ccn1 |t:14|
Show InChI InChI=1S/C24H25ClN6O/c1-15-7-18(8-16(2)31-15)19-9-17(13-30-24-27-5-6-28-24)10-20(11-19)23(32)29-14-22-12-21(25)3-4-26-22/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,29,32)(H2,27,28,30)
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0.0870n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468945
PNG
(US10807959, Example B129)
Show SMILES Cc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(c2)-c2ccc(F)nc2C)ccc1Cl |t:13|
Show InChI InChI=1S/C26H26ClFN4O/c1-16-10-18(5-7-23(16)27)14-31-26(33)21-12-19(15-30-25-4-3-9-29-25)11-20(13-21)22-6-8-24(28)32-17(22)2/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)(H,31,33)
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0.0890n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468937
PNG
(US10807959, Example B107)
Show SMILES COc1ccc(CNC(=O)c2cc(CNC3=NCCN3)cc(c2)-c2cc(C)cnc2F)cc1OC |t:15|
Show InChI InChI=1S/C26H28FN5O3/c1-16-8-21(24(27)30-13-16)19-9-18(15-32-26-28-6-7-29-26)10-20(12-19)25(33)31-14-17-4-5-22(34-2)23(11-17)35-3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,28,29,32)
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0.0970n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expr...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468835
PNG
(US10807959, Example 105)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(CNC(=N)C2CC2)cc(c1)C(=O)N[C@@H](C1CC1)c1ccc(F)c(C)c1 |r|
Show InChI InChI=1S/C29H31F4N5O/c1-3-38-15-23(26(37-38)29(31,32)33)21-11-17(14-35-27(34)19-6-7-19)12-22(13-21)28(39)36-25(18-4-5-18)20-8-9-24(30)16(2)10-20/h8-13,15,18-19,25H,3-7,14H2,1-2H3,(H2,34,35)(H,36,39)/t25-/m0/s1
PDB

UniProtKB/SwissProt

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UniChem
US Patent
<0.100n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
A Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) assay that measures the displacement of the 10mer-Thr-FAM probe in response to compo...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468762
PNG
(US10807959, Example 31)
Show SMILES Cc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(c2)-c2cnc(F)c(C)c2)ccc1Cl |t:13|
Show InChI InChI=1S/C25H25ClFN5O/c1-15-7-17(3-4-22(15)26)12-31-24(33)20-10-18(13-32-25-28-5-6-29-25)9-19(11-20)21-8-16(2)23(27)30-14-21/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,31,33)(H2,28,29,32)
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
US Patent
<0.100n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
A Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) assay that measures the displacement of the 10mer-Thr-FAM probe in response to compo...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468836
PNG
(US10807959, Example 106)
Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(CNC(=N)C2CCC2)cc(c1)C(=O)N[C@@H](C1CC1)c1ccc(F)c(C)c1 |r|
Show InChI InChI=1S/C30H33F4N5O/c1-3-39-16-24(27(38-39)30(32,33)34)22-12-18(15-36-28(35)20-5-4-6-20)13-23(14-22)29(40)37-26(19-7-8-19)21-9-10-25(31)17(2)11-21/h9-14,16,19-20,26H,3-8,15H2,1-2H3,(H2,35,36)(H,37,40)/t26-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<0.100n/an/an/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
A Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) assay that measures the displacement of the 10mer-Thr-FAM probe in response to compo...


US Patent US10807959 (2020)


BindingDB Entry DOI: 10.7270/Q26Q219X
More data for this
Ligand-Target Pair
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