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Compile Data Set for Download or QSAR

Found 388 hits with Last Name = 'gommermann' and Initial = 'n'   
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
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531296
PNG
(US11208399, Example 53)
Show SMILES CN1CCC[C@H](C1)Nc1cc(c(nn1)-c1ccc(cc1O)C(F)(F)F)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531223
PNG
((R)-2-(4-Methyl-6-((1-methylpiperidin-3-yl)amino)p...)
Show SMILES CN1CCC[C@H](C1)Nc1cc(C)c(nn1)-c1ccc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531253
PNG
(US11208399, Example 12)
Show SMILES CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531331
PNG
(US11208399, Example 82)
Show SMILES CN1CCC[C@H](C1)Nc1cc(C)c(nn1)-c1ccc(OC(F)(F)F)cc1O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531319
PNG
(US11208399, Example 71)
Show SMILES CN1CCC[C@H](C1)Nc1cc(C)c(nn1)-c1ccc(Cl)cc1O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531289
PNG
(US11208399, Example 48)
Show SMILES CN1CCC[C@H](C1)Nc1nnc(c(C)c1C)-c1ccc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531332
PNG
(US11208399, Example 83a)
Show SMILES Cc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN3CCC[C@H]23)nn1 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531220
PNG
((R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3...)
Show SMILES CCN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531288
PNG
(US11208399, Example 47)
Show SMILES CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(C)cc(C)cc1O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531230
PNG
(US11208399, Example 6)
Show SMILES Cc1cc(cc(O)c1-c1ccc(N[C@@H]2CCCN(CCO)C2)nn1)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531254
PNG
(US11208399, Example 13)
Show SMILES Cc1cc(nnc1N[C@@H]1CCCN(CCO)C1)-c1c(C)cc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531337
PNG
(3-Methyl-2-(6-(((1R,2R,5R)-8-methyl-8-azabicyclo[3...)
Show SMILES CN1C2CCC1C(CC2)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F |TLB:0:1:6.7.8:3.4,THB:9:6:1:3.4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531252
PNG
(US11208399, Example 11)
Show SMILES CCN1CCC[C@H](C1)Nc1nnc(cc1C#N)-c1c(C)cc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531291
PNG
(US11208399, Example 49)
Show SMILES CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(O)cc(cc1Cl)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531354
PNG
(2-(6-(((3S, 5S)-5-Fluoro-1-methylpiperidin-3-yl)am...)
Show SMILES CN1C[C@@H](F)C[C@@H](C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531339
PNG
(2-(6-(((1S,2S,5S)-8-(2-Hydroxyethyl)-8-azabicyclo[...)
Show SMILES Cc1cc(cc(O)c1-c1ccc(NC2CCC3CCC2N3CCO)nn1)C(F)(F)F |TLB:12:13:20:17.18,THB:21:20:13.14.15:17.18|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531232
PNG
(US11208399, Example 7)
Show SMILES CC(C)N1CCCC(C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531364
PNG
((R)-2-(6-((1-Ethylpiperidin-3-yl)amino)-5-methylpy...)
Show SMILES CCN1CCC[C@H](C1)Nc1nnc(cc1C)-c1c(C)cc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50320214
PNG
(3-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyr...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnn2c(N)c(cnc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H24N6O/c1-27-9-11-28(12-10-27)18-7-5-16(6-8-18)21-15-26-29-22(24)20(14-25-23(21)29)17-3-2-4-19(30)13-17/h2-8,13-15,30H,9-12,24H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of SRC


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531292
PNG
(US11208399, Example 50)
Show SMILES CN1CCC[C@H](C1)Nc1cc(c(nn1)-c1ccc(C)cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531323
PNG
(US11208399, Example 74)
Show SMILES Cc1cc(cc(O)c1-c1ccc(N[C@@H]2CCCNC2)nn1)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531293
PNG
(US11208399, Example 51)
Show SMILES CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(O)cc(Cl)cc1C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531282
PNG
(US11208399, Example 41)
Show SMILES Cc1cc(cc(O)c1-c1ccc(NC2CCC(NC2)C(O)=O)nn1)C(F)(F)F
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531224
PNG
((R)-3-Methyl-2-(5-methyl-6-((1-methylpiperidin-3-y...)
Show SMILES CN1CCC[C@H](C1)Nc1nnc(cc1C)-c1c(C)cc(cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531279
PNG
(US11208399, Example 39)
Show SMILES CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(O)cc(cc1C(F)(F)F)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531286
PNG
(US11208399, Example 45)
Show SMILES CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(O)cc(Cl)cc1Cl |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531350
PNG
(2-(6-(((R)-1-((S)-2-Hydroxypropyl)piperidin-3-yl)a...)
Show SMILES C[C@H](O)CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531318
PNG
(US11208399, Example 70)
Show SMILES CN1CCC[C@H](C1)Nc1cc(c(nn1)-c1ccc(Cl)cc1O)C(F)(F)F |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531351
PNG
(2-(6-(((R)-1-((R)-2-Hydroxypropyl)piperidin-3-yl)a...)
Show SMILES C[C@@H](O)CN1CCC[C@H](C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320225
PNG
(CHEMBL1085316 | N-(4-(7-amino-3-(3-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1cnn2c(N)c(cnc12)-c1ccc(NC(=O)CCC2CCCC2)cc1
Show InChI InChI=1S/C31H37N7O/c1-36-15-17-37(18-16-36)26-8-4-7-24(19-26)28-21-34-38-30(32)27(20-33-31(28)38)23-10-12-25(13-11-23)35-29(39)14-9-22-5-2-3-6-22/h4,7-8,10-13,19-22H,2-3,5-6,9,14-18,32H2,1H3,(H,35,39)
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n/an/a 4n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320205
PNG
(CHEMBL1083001 | N-(4-(7-amino-3-(4-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnn2c(N)c(cnc12)-c1ccc(NC(=O)CCC2CCCC2)cc1
Show InChI InChI=1S/C31H37N7O/c1-36-16-18-37(19-17-36)26-13-9-24(10-14-26)28-21-34-38-30(32)27(20-33-31(28)38)23-7-11-25(12-8-23)35-29(39)15-6-22-4-2-3-5-22/h7-14,20-22H,2-6,15-19,32H2,1H3,(H,35,39)
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n/an/a 4n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531329
PNG
(US11208399, Example 80)
Show SMILES Cc1cc(cc(O)c1-c1ccc(N[C@@H]2CCCN(CC(C)(C)O)C2)nn1)C(F)(F)F |r|
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320209
PNG
(1-(4-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnn2c(N)c(cnc12)-c1ccc(NC(=O)NCC2CCCCC2)cc1
Show InChI InChI=1S/C31H38N8O/c1-37-15-17-38(18-16-37)26-13-9-24(10-14-26)28-21-35-39-29(32)27(20-33-30(28)39)23-7-11-25(12-8-23)36-31(40)34-19-22-5-3-2-4-6-22/h7-14,20-22H,2-6,15-19,32H2,1H3,(H2,34,36,40)
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n/an/a 5n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531310
PNG
(US11208399, Example 64)
Show SMILES CN1CCC[C@H](C1)Nc1nnc(cc1C(F)(F)F)-c1c(C)cc(cc1O)C(F)(F)F |r|
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n/an/a 5.90n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531363
PNG
((R)-3-Methyl-2-(5-methyl-6-(piperidin-3-ylamino)py...)
Show SMILES Cc1cc(nnc1N[C@@H]1CCCNC1)-c1c(C)cc(cc1O)C(F)(F)F |r|
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320224
PNG
(1-(4-(7-amino-3-(3-(4-methylpiperazin-1-yl)phenyl)...)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1cnn2c(N)c(cnc12)-c1ccc(NC(=O)NCC2CCCCC2)cc1
Show InChI InChI=1S/C31H38N8O/c1-37-14-16-38(17-15-37)26-9-5-8-24(18-26)28-21-35-39-29(32)27(20-33-30(28)39)23-10-12-25(13-11-23)36-31(40)34-19-22-6-3-2-4-7-22/h5,8-13,18,20-22H,2-4,6-7,14-17,19,32H2,1H3,(H2,34,36,40)
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n/an/a 6n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531340
PNG
(2-(6-(((3R,6R)-6-(Hydroxymethyl)-1-methylpiperidin...)
Show SMILES CN1C[C@H](CC[C@@H]1CO)Nc1ccc(nn1)-c1c(C)cc(OC(F)(F)F)cc1O
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n/an/a 6.30n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531352
PNG
(2-(6-(((3S,5S)-5-Fluoropiperidin-3-yl)amino)pyrida...)
Show SMILES Cc1cc(cc(O)c1-c1ccc(N[C@@H]2CNC[C@@H](F)C2)nn1)C(F)(F)F
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n/an/a 6.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531280
PNG
(US11208399, Example 40)
Show SMILES CN1CCC[C@H](C1)Nc1nnc(c(C)c1C)-c1c(C)cc(cc1O)C(F)(F)F |r,wD:5.7,(8,-3.36,;6.67,-2.59,;6.67,-1.05,;5.33,-.28,;4,-1.05,;4,-2.59,;5.33,-3.36,;2.67,-3.36,;1.33,-2.59,;,-3.36,;-1.33,-2.59,;-1.33,-1.05,;,-.28,;,1.26,;1.33,-1.05,;2.67,-.28,;-2.67,-.28,;-2.67,1.26,;-1.33,2.03,;-4,2.03,;-5.38,1.29,;-5.33,-.28,;-4,-1.05,;-4,-2.59,;-6.72,2.06,;-8.05,2.83,;-5.95,3.39,;-7.49,.72,)|
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n/an/a 6.80n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320218
PNG
(CHEMBL1082404 | isobutyl4-(7-amino-3-(3-(4-(2-amin...)
Show SMILES CC(C)COC(=O)Nc1ccc(cc1)-c1cnc2c(cnn2c1N)-c1cccc(c1)N1CCN(CC1)C(=O)CN
Show InChI InChI=1S/C29H34N8O3/c1-19(2)18-40-29(39)34-22-8-6-20(7-9-22)24-16-32-28-25(17-33-37(28)27(24)31)21-4-3-5-23(14-21)35-10-12-36(13-11-35)26(38)15-30/h3-9,14,16-17,19H,10-13,15,18,30-31H2,1-2H3,(H,34,39)
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n/an/a 7n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320216
PNG
(CHEMBL1083644 | isobutyl4-(7-amino-3-(3-(piperazin...)
Show SMILES CC(C)COC(=O)Nc1ccc(cc1)-c1cnc2c(cnn2c1N)-c1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C27H31N7O2/c1-18(2)17-36-27(35)32-21-8-6-19(7-9-21)23-15-30-26-24(16-31-34(26)25(23)28)20-4-3-5-22(14-20)33-12-10-29-11-13-33/h3-9,14-16,18,29H,10-13,17,28H2,1-2H3,(H,32,35)
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n/an/a 7n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531311
PNG
(US11208399, Example 65)
Show SMILES CN1CCC[C@H](C1)Nc1nnc(cc1C)-c1ccc(cc1O)C(F)(F)F |r|
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n/an/a 7.40n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531360
PNG
((3S,5R)-5-((6-(2-Hydroxy-6-methyl-4-(trifluorometh...)
Show SMILES CN1C[C@@H](O)C[C@H](C1)Nc1ccc(nn1)-c1c(C)cc(cc1O)C(F)(F)F |r|
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n/an/a 7.60n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320223
PNG
(1-(4-(7-amino-3-(3-(4-methylpiperazin-1-yl)phenyl)...)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1cnn2c(N)c(cnc12)-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
Show InChI InChI=1S/C30H29ClN8O/c1-37-13-15-38(16-14-37)23-6-4-5-21(17-23)25-19-34-39-28(32)24(18-33-29(25)39)20-9-11-22(12-10-20)35-30(40)36-27-8-3-2-7-26(27)31/h2-12,17-19H,13-16,32H2,1H3,(H2,35,36,40)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320204
PNG
(3-(4-(7-amino-3-(3-(4-methylpiperazin-1-yl)phenyl)...)
Show SMILES CN(C1CCCCC1)C(=O)Nc1ccc(cc1)-c1cnc2c(cnn2c1N)-c1cccc(c1)N1CCN(C)CC1
Show InChI InChI=1S/C31H38N8O/c1-36-15-17-38(18-16-36)26-10-6-7-23(19-26)28-21-34-39-29(32)27(20-33-30(28)39)22-11-13-24(14-12-22)35-31(40)37(2)25-8-4-3-5-9-25/h6-7,10-14,19-21,25H,3-5,8-9,15-18,32H2,1-2H3,(H,35,40)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50524338
PNG
(CHEMBL4468000)
Show SMILES NCc1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1
Show InChI InChI=1S/C22H21NO3/c23-14-16-5-3-8-18(11-16)19-9-4-6-17(12-19)15-26-21-10-2-1-7-20(21)13-22(24)25/h1-12H,13-15,23H2,(H,24,25)
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CFD expressed in Escherichia coli incubated up to 2 hrs by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50320214
PNG
(3-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyr...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnn2c(N)c(cnc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H24N6O/c1-27-9-11-28(12-10-27)18-7-5-16(6-8-18)21-15-26-29-22(24)20(14-25-23(21)29)17-3-2-4-19(30)13-17/h2-8,13-15,30H,9-12,24H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase HCK


(Homo sapiens (Human))
BDBM50320214
PNG
(3-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyr...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnn2c(N)c(cnc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H24N6O/c1-27-9-11-28(12-10-27)18-7-5-16(6-8-18)21-15-26-29-22(24)20(14-25-23(21)29)17-3-2-4-19(30)13-17/h2-8,13-15,30H,9-12,24H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Novartis Institute of Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HCK


Bioorg Med Chem Lett 20: 3628-31 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.112
BindingDB Entry DOI: 10.7270/Q2XP754D
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531302
PNG
(US11208399, Example 56)
Show SMILES Cc1cc(cc(O)c1-c1cc(c(N[C@H]2C[C@@](C)(O)C2)nn1)C(F)(F)F)C(F)(F)F |r,wU:15.16,wD:13.13,15.17,(-1.13,2.03,;-2.46,1.26,;-3.8,2.03,;-5.18,1.29,;-5.13,-.28,;-3.8,-1.05,;-3.8,-2.59,;-2.46,-.28,;-1.13,-1.05,;.2,-.28,;1.63,-1.03,;1.54,-2.59,;2.87,-3.36,;4.21,-2.59,;5.54,-3.36,;6.31,-2.03,;6.51,-.5,;7.8,-1.63,;4.98,-1.26,;.2,-3.36,;-1.13,-2.59,;2.98,-.28,;4.32,.48,;2.22,1.06,;3.73,-1.62,;-6.51,2.06,;-7.84,2.83,;-5.74,3.39,;-7.28,.72,)|
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n/an/a 8.30n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))
BDBM531221
PNG
(2-(6-(((cis)-3-Hydroxy-3-methylcyclobutyl)amino)py...)
Show SMILES Cc1cc(cc(O)c1-c1ccc(N[C@H]2C[C@@](C)(O)C2)nn1)C(F)(F)F |r,wU:15.16,wD:13.13,15.17,(-1.69,2.69,;-3.02,1.93,;-4.35,2.69,;-5.69,1.93,;-5.69,.38,;-4.35,-.38,;-4.35,-1.93,;-3.02,.38,;-1.69,-.38,;-.35,.38,;.98,-.38,;.98,-1.93,;2.31,-2.69,;3.65,-1.93,;5.14,-2.32,;5.53,-.84,;7.02,-1.23,;6.3,.5,;4.05,-.44,;-.35,-2.69,;-1.69,-1.93,;-7.02,2.69,;-7.02,4.23,;-8.35,1.92,;-8.36,3.46,)|
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KEGG

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n/an/a 10.2n/an/an/an/an/an/a


TBA

Assay Description
Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodiu...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD50Z5
More data for this
Ligand-Target Pair
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