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Compile Data Set for Download or QSAR

Found 188 hits Enz. Inhib. hit(s) with all data for entry = 11787   
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
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648099
PNG
(US20240025922, Example 67)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccnc(c3)C(C)(C)O)nc2C1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

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n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648100
PNG
(US20240025922, Example 68)
Show SMILES CN1CCc2cc(Nc3cc4CN(CCc4cn3)c3cnc4OCCNc4c3C)nn2CC1=O
PDB

NCI pathway
KEGG

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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648101
PNG
(US20240025922, Example 69)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(CS(C)(=O)=O)cc3)nc2C1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648103
PNG
(US20240025922, Example 71)
Show SMILES COC(=O)Nc1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cc1
PDB

NCI pathway
KEGG

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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648104
PNG
(US20240025922, Example 72)
Show SMILES CN1CCN(CC1)c1cc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)ccn1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648105
PNG
(US20240025922, Example 73)
Show SMILES CC(=O)Nc1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cn1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648106
PNG
(US20240025922, Example 74)
Show SMILES CNC(=O)c1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cc1F
PDB

NCI pathway
KEGG

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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648107
PNG
(US20240025922, Example 75)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccnc(c3)S(C)(=O)=O)nc2C1
PDB

NCI pathway
KEGG

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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648108
PNG
(US20240025922, Example 76)
Show SMILES Cc1c(cnc2OCCNc12)N1CCc2cnc(Nc3ccnc(c3)C3CCOCC3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648109
PNG
(US20240025922, Example 77)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccnc(c3)N3CCOCC3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648111
PNG
(US20240025922, Example 79)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3cccc(c3)S(C)(=O)=O)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648112
PNG
(US20240025922, Example 80)
Show SMILES CCc1cc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)ccc1N1CCC(O)CC1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648113
PNG
(US20240025922, Example 81)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc4CS(=O)(=O)Cc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648114
PNG
(US20240025922, Example 82)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3cccc(c3)C(C)(C)O)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648115
PNG
(US20240025922, Example 83)
Show SMILES COCCOc1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cc1CO
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648116
PNG
(US20240025922, Example 84)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc4COCCc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648117
PNG
(US20240025922, Example 85)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc4C(=O)NCc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648120
PNG
(US20240025922, Example 88)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cnc4OCC(=O)Nc4c3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648122
PNG
(US20240025922, Example 90)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(OC[C@@H]4COCCO4)cc3)nc2C1 |r|
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648124
PNG
(US20240025922, Example 92)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc4COCc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648125
PNG
(US20240025922, Example 93)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc4COC(C)(C)c4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648127
PNG
(US20240025922, Example 95)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cnc4OCCOc4c3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648128
PNG
(US20240025922, Example 96)
Show SMILES CN1Cc2cc(Nc3ncc4CCN(Cc4n3)c3cnc4OCCNc4c3C)ccc2C1=O
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648129
PNG
(US20240025922, Example 97)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(OCCN4CCOCC4)cc3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648131
PNG
(US20240025922, Example 99)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(CN4CCOCC4)cc3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648132
PNG
(US20240025922, Example 100)
Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cc1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648133
PNG
(US20240025922, Example 101)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cnc4OCCN(C)c4c3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648135
PNG
(US20240025922, Example 103)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(cc3)N3CCC(CC3)OC(F)(F)F)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648136
PNG
(US20240025922, Example 104)
Show SMILES CN1Cc2ccc(Nc3ncc4CCN(Cc4n3)c3cnc4OCCNc4c3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648137
PNG
(US20240025922, Example 105)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3cnc4CCN(CC(F)F)Cc4c3)nc2C1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648139
PNG
(US20240025922, Example 107)
Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cc1CO
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648140
PNG
(US20240025922, Example 108)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3cnc4CCNCc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648142
PNG
(US20240025922, Example 110)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3cnc4CCC(O)Cc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648143
PNG
(US20240025922, Example 111)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648144
PNG
(US20240025922, Example 112)
Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc3CCN(Cc3n2)c2cnc3OCCNc3c2C)cc1CC#N
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648146
PNG
(US20240025922, Example 114)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cnn(C)c3)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648147
PNG
(US20240025922, Example 115)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cnc4OCCNc4c3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648148
PNG
(US20240025922, Example 116)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cncc(N)c3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648150
PNG
(US20240025922, Example 118)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3cnccc3C)cc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648151
PNG
(US20240025922, Example 119)
Show SMILES CN1CCc2ncc(Nc3ncc4CCN(Cc4n3)c3sncc3C)cc2C1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648152
PNG
(US20240025922, Example 120)
Show SMILES COc1cccc(F)c1N1CCc2cnc(Nc3cnc4CCN(C)Cc4c3)nc2C1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648154
PNG
(US20240025922, Example 122)
Show SMILES Cc1cc(Nc2cc3CN(CCc3cn2)c2cnc3OCCNc3c2Cl)ccc1NC(=O)CN1CCOCC1
PDB

NCI pathway
KEGG

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Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648156
PNG
(US20240025922, Example 124)
Show SMILES CN(C)CCNc1ccc(Nc2cc3CN(CCc3cn2)c2cnc3OCCNc3c2C)cc1F
PDB

NCI pathway
KEGG

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n/an/a<100n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648196
PNG
(US20240025922, Example 164)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(CC(=O)N4CC5(COC5)C4)cc3)nc2C1
PDB

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UniChem
n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648197
PNG
(US20240025922, Example 165 | synthesis of compound...)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(CC(=O)N4CC(C4)N4CCOCC4)cc3)nc2C1
PDB

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UniProtKB/SwissProt

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n/an/a<100n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648198
PNG
(US20240025922, Example 168 | synthesis of compound...)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3cccc(CS(C)(=N)=O)c3)nc2C1
PDB

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KEGG

UniProtKB/SwissProt

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UniChem
n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648199
PNG
(US20240025922, Example 169 | synthesis of compound...)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(cc3)[C@H]3CCCS3(=O)=O)cc2C1 |r|
PDB

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UniChem
n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648200
PNG
(US20240025922, Example 170 | synthesis of compound...)
Show SMILES Cc1c2NCCOc2ncc1N1CCc2cnc(Nc3ccc(cc3)[C@@H]3CCCS3(=O)=O)cc2C1 |r|
PDB

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KEGG

UniProtKB/SwissProt

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UniChem
n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648201
PNG
(US20240025922, Example 171)
Show SMILES Cc1c(cnc2nc[nH]c12)N1CCc2cnc(Nc3ccc(CS(C)(=O)=O)cc3)cc2C1
PDB

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UniChem
n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM648202
PNG
(US20240025922, Example 172)
Show SMILES COCCS(=O)(=O)Cc1ccc(Nc2cc3CN(CCc3cn2)c2cnc3OCCNc3c2C)cc1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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UniChem
n/an/a<100n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
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