Found 2401 hits with Last Name = 'nay' and Initial = 'k' 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 |
|---|
Estrogen receptor
(Mus musculus) | BDBM50303803
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11| Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description
Binding affinity to ERalpha receptor in mouse COS7 cells by competitive binding assay |
Nat Chem Biol 5: 421-7 (2009)
Article DOI: 10.1038/nchembio.168
BindingDB Entry DOI: 10.7270/Q2RB74TZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Mus musculus) | BDBM50303804
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 |r,c:22| Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of New Mexico Health Sciences Center
Curated by ChEMBL
| Assay Description
Binding affinity to ERbeta receptor in mouse COS7 cells by competitive binding assay |
Nat Chem Biol 5: 421-7 (2009)
Article DOI: 10.1038/nchembio.168
BindingDB Entry DOI: 10.7270/Q2RB74TZ |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M2
(Homo sapiens (Human)) | BDBM50019290
(CHEMBL3289390)Show SMILES [Br-].C[N+]1(C)CCC[C@H](C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1/t19-;/m1./s1 | PDB
UniProtKB/SwissProt
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Keio University
Curated by ChEMBL
| Assay Description
Displacement of [3H]NMS from human M2R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis |
Bioorg Med Chem 22: 3488-97 (2014)
Article DOI: 10.1016/j.bmc.2014.04.029
BindingDB Entry DOI: 10.7270/Q2VD7111 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M2
(Homo sapiens (Human)) | BDBM50377964
(Cantil | Glycophenylate | MEPENZOLATE BROMIDE | Me...)Show SMILES C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Keio University
Curated by ChEMBL
| Assay Description
Displacement of [3H]NMS from human M2R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis |
Bioorg Med Chem 22: 3488-97 (2014)
Article DOI: 10.1016/j.bmc.2014.04.029
BindingDB Entry DOI: 10.7270/Q2VD7111 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50019290
(CHEMBL3289390)Show SMILES [Br-].C[N+]1(C)CCC[C@H](C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1/t19-;/m1./s1 | PDB
Reactome pathway
KEGG
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Keio University
Curated by ChEMBL
| Assay Description
Displacement of [3H]NMS from human M3R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis |
Bioorg Med Chem 22: 3488-97 (2014)
Article DOI: 10.1016/j.bmc.2014.04.029
BindingDB Entry DOI: 10.7270/Q2VD7111 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M2
(Homo sapiens (Human)) | BDBM50019289
(CHEMBL3289391)Show SMILES [Br-].C[N+]1(C)CCC[C@@H](C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1/t19-;/m0./s1 | PDB
UniProtKB/SwissProt
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Keio University
Curated by ChEMBL
| Assay Description
Displacement of [3H]NMS from human M2R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis |
Bioorg Med Chem 22: 3488-97 (2014)
Article DOI: 10.1016/j.bmc.2014.04.029
BindingDB Entry DOI: 10.7270/Q2VD7111 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50377964
(Cantil | Glycophenylate | MEPENZOLATE BROMIDE | Me...)Show SMILES C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 | PDB
Reactome pathway
KEGG
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DrugBank
PC cid
PC sid
UniChem
Similars
| DrugBank
Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Keio University
Curated by ChEMBL
| Assay Description
Displacement of [3H]NMS from human M3R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis |
Bioorg Med Chem 22: 3488-97 (2014)
Article DOI: 10.1016/j.bmc.2014.04.029
BindingDB Entry DOI: 10.7270/Q2VD7111 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM496902
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128629
BindingDB Entry DOI: 10.7270/Q2S186JS |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50019289
(CHEMBL3289391)Show SMILES [Br-].C[N+]1(C)CCC[C@@H](C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1/t19-;/m0./s1 | PDB
Reactome pathway
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Keio University
Curated by ChEMBL
| Assay Description
Displacement of [3H]NMS from human M3R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis |
Bioorg Med Chem 22: 3488-97 (2014)
Article DOI: 10.1016/j.bmc.2014.04.029
BindingDB Entry DOI: 10.7270/Q2VD7111 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50567201
(CHEMBL4875501)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Competitive inhibition of SARS CoV-2 main protease using varying concentrations of DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by Dixon plot anal... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128333
BindingDB Entry DOI: 10.7270/Q29W0K7J |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50514163
(CHEMBL4568985)Show SMILES COc1cc(NC(=O)CSCC(=O)Nc2cc(nn2-c2ccccc2)-c2cc(C)c(C)cc2C)cc(OC)c1OC Show InChI InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37) | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici... |
J Med Chem 62: 10645-10663 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00966
BindingDB Entry DOI: 10.7270/Q27084RB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636722
((R)—N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(1-(2-...)Show SMILES C[C@](O)(CS(=O)(=O)C1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636718
(US11826430, Compound 1.2a)Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(cc1)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636723
((S)—N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(1-(2-...)Show SMILES C[C@](O)(COC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50323728
(2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazo...)Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(2.13,-14.38,;2.12,-12.84,;3.46,-12.06,;3.45,-10.52,;2.1,-9.75,;.77,-10.55,;.79,-12.08,;-.54,-12.85,;-.54,-14.41,;.81,-15.18,;.81,-16.72,;-.43,-17.63,;.05,-19.1,;-.74,-20.41,;-2.27,-20.38,;-3.06,-21.69,;-4.6,-21.66,;-2.32,-23.04,;-.78,-23.06,;-.03,-24.4,;.01,-21.74,;1.59,-19.09,;2.62,-20.22,;2.15,-21.69,;4.12,-19.9,;4.59,-18.43,;3.56,-17.3,;2.07,-17.63,;-1.87,-15.18,;-3.21,-14.41,;-4.55,-15.19,;-5.88,-14.42,;-5.87,-12.87,;-4.55,-12.1,;-4.56,-10.56,;-3.21,-12.87,;-1.88,-12.1,;-1.89,-10.56,)| Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | <0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pvt. Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay |
ACS Med Chem Lett 7: 1161-1166 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM636722
((R)—N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(1-(2-...)Show SMILES C[C@](O)(CS(=O)(=O)C1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636721
(4-(3-(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-...)Show SMILES CC1(C)N(C2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636724
(N-(2-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-di...)Show SMILES CC1(C)N(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50514163
(CHEMBL4568985)Show SMILES COc1cc(NC(=O)CSCC(=O)Nc2cc(nn2-c2ccccc2)-c2cc(C)c(C)cc2C)cc(OC)c1OC Show InChI InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37) | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici... |
J Med Chem 62: 10645-10663 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00966
BindingDB Entry DOI: 10.7270/Q27084RB |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50323728
(2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazo...)Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(2.13,-14.38,;2.12,-12.84,;3.46,-12.06,;3.45,-10.52,;2.1,-9.75,;.77,-10.55,;.79,-12.08,;-.54,-12.85,;-.54,-14.41,;.81,-15.18,;.81,-16.72,;-.43,-17.63,;.05,-19.1,;-.74,-20.41,;-2.27,-20.38,;-3.06,-21.69,;-4.6,-21.66,;-2.32,-23.04,;-.78,-23.06,;-.03,-24.4,;.01,-21.74,;1.59,-19.09,;2.62,-20.22,;2.15,-21.69,;4.12,-19.9,;4.59,-18.43,;3.56,-17.3,;2.07,-17.63,;-1.87,-15.18,;-3.21,-14.41,;-4.55,-15.19,;-5.88,-14.42,;-5.87,-12.87,;-4.55,-12.1,;-4.56,-10.56,;-3.21,-12.87,;-1.88,-12.1,;-1.89,-10.56,)| Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Pvt. Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kdelta (unknown origin) in presence of [gamma-32P]ATP by phosphorimaging assay |
ACS Med Chem Lett 7: 1161-1166 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50514158
(CHEMBL4526913)Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)Nc2ccc3ncsc3c2)n(n1)-c1ccccc1 Show InChI InChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36) | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.780 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici... |
J Med Chem 62: 10645-10663 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00966
BindingDB Entry DOI: 10.7270/Q27084RB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636725
(N-(2-(5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)p...)Show SMILES CC1(C)N(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [353-454]
(Homo sapiens (Human)) | BDBM528638
(US11192900, Compound 584 | US11192900, Example S-6...)Show SMILES COc1cc(=O)n(C)cc1-c1cc(NC(=O)C=C)ccc1Oc1c(C)cccc1C | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XS5ZJK |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594883
(US11584756, Compound 2 | US11584756, Example S-2)Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(ccc1Oc1ccc(Cl)cc1Cl)C(C)(C)O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM636718
(US11826430, Compound 1.2a)Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(cc1)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636726
(US11826430, Compound 1.8 | imidazolidin-1-yl)ethyl...)Show SMILES CC1(C)N(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594901
(US11584756, Compound 150 | US11584756, Example S-2...)Show SMILES CNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594911
(US11584756, Compound 159 | US11584756, Example S-3...)Show SMILES CCNC(=O)c1cc2c(s1)c(cn(C)c2=O)-c1cc(ccc1Oc1ccc(F)cc1F)C(C)(C)O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594896
(US11584756, Compound 147 | US11584756, Example S-1...)Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(NS(=O)(=O)CC)ccc1Oc1c(C)cccc1C | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50514163
(CHEMBL4568985)Show SMILES COc1cc(NC(=O)CSCC(=O)Nc2cc(nn2-c2ccccc2)-c2cc(C)c(C)cc2C)cc(OC)c1OC Show InChI InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37) | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici... |
J Med Chem 62: 10645-10663 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00966
BindingDB Entry DOI: 10.7270/Q27084RB |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594884
(US11584756, Compound 3 | US11584756, Example S-3)Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(ccc1Oc1ccc(F)cc1F)C(C)(C)O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594882
(US11584756, Compound 1 | US11584756, Example S-1)Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2s1)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50514161
(CHEMBL4469705)Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)n(n1)-c1ccccc1 Show InChI InChI=1S/C32H30N4O2S/c1-21-15-23(3)28(16-22(21)2)29-18-30(36(35-29)27-11-5-4-6-12-27)34-32(38)20-39-19-31(37)33-26-14-13-24-9-7-8-10-25(24)17-26/h4-18H,19-20H2,1-3H3,(H,33,37)(H,34,38) | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici... |
J Med Chem 62: 10645-10663 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00966
BindingDB Entry DOI: 10.7270/Q27084RB |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM594892
(US11584756, Compound 146 | US11584756, Example S-1...)Show SMILES CCNC(=O)c1cc2c(s1)c(cn(C)c2=O)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2K0786J |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50199118
(CHEMBL3894825)Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(=O)OCCCCCC(=O)NO)c(F)c1 Show InChI InChI=1S/C26H24F4N4O5S/c1-25(2)23(37)33(16-8-7-15(14-31)19(12-16)26(28,29)30)24(40)34(25)17-9-10-18(20(27)13-17)22(36)39-11-5-3-4-6-21(35)32-38/h7-10,12-13,38H,3-6,11H2,1-2H3,(H,32,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Integral BioSciences Pvt. Ltd
Curated by ChEMBL
| Assay Description
Inhibition of HDAC6 (unknown origin) assessed as inhibition of fluorogenic peptide deacetylation |
Bioorg Med Chem Lett 26: 5222-5228 (2016)
Article DOI: 10.1016/j.bmcl.2016.09.058
BindingDB Entry DOI: 10.7270/Q29W0HFD |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM636723
((S)—N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(1-(2-...)Show SMILES C[C@](O)(COC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [353-454]
(Homo sapiens (Human)) | BDBM528643
(US11192900, Compound 611 | US11192900, Example S-6...)Show SMILES CCNC(=O)c1cc2c(s1)c(cn(C)c2=O)-c1cc(NC(=O)\C=C\C)ccc1Oc1c(C)cccc1C | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The bromodomain binding assays were performed by Reaction Biology Corp., Malvern, Pa., USA (www.reactionbiology.com). The BET binding assays were con... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XS5ZJK |
More data for this
Ligand-Target Pair | |
Activin receptor type-1B
(Homo sapiens (Human)) | BDBM280366
(2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-N-{1H-py...)Show SMILES Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(cn1)C1CC1 Show InChI InChI=1S/C21H16ClFN4/c22-13-3-4-17(23)15(9-13)19-10-20(16(11-26-19)12-1-2-12)27-18-6-8-25-21-14(18)5-7-24-21/h3-12H,1-2H2,(H2,24,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Medivation Technologies LLC
US Patent
| Assay Description
Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases t... |
US Patent US10501436 (2019)
BindingDB Entry DOI: 10.7270/Q20867PH |
More data for this
Ligand-Target Pair | |
Activin receptor type-1B
(Homo sapiens (Human)) | BDBM280366
(2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-N-{1H-py...)Show SMILES Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(cn1)C1CC1 Show InChI InChI=1S/C21H16ClFN4/c22-13-3-4-17(23)15(9-13)19-10-20(16(11-26-19)12-1-2-12)27-18-6-8-25-21-14(18)5-7-24-21/h3-12H,1-2H2,(H2,24,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Medivation Technologies LLC
US Patent
| Assay Description
Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases t... |
US Patent US10030004 (2018)
BindingDB Entry DOI: 10.7270/Q2QC05HQ |
More data for this
Ligand-Target Pair | |
Activin receptor type-1B
(Homo sapiens (Human)) | BDBM280366
(2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-N-{1H-py...)Show SMILES Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(cn1)C1CC1 Show InChI InChI=1S/C21H16ClFN4/c22-13-3-4-17(23)15(9-13)19-10-20(16(11-26-19)12-1-2-12)27-18-6-8-25-21-14(18)5-7-24-21/h3-12H,1-2H2,(H2,24,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2W380HG |
More data for this
Ligand-Target Pair | |
Activin receptor type-1B
(Homo sapiens (Human)) | BDBM280366
(2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-N-{1H-py...)Show SMILES Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(cn1)C1CC1 Show InChI InChI=1S/C21H16ClFN4/c22-13-3-4-17(23)15(9-13)19-10-20(16(11-26-19)12-1-2-12)27-18-6-8-25-21-14(18)5-7-24-21/h3-12H,1-2H2,(H2,24,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q24M98N9 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50514158
(CHEMBL4526913)Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)Nc2ccc3ncsc3c2)n(n1)-c1ccccc1 Show InChI InChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36) | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici... |
J Med Chem 62: 10645-10663 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00966
BindingDB Entry DOI: 10.7270/Q27084RB |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50201717
(CHEMBL3907591)Show SMILES Nc1ncnc2n(nc(-c3cc(O)c(F)c(F)c3)c12)C1Cc2ccccc2C1 Show InChI InChI=1S/C20H15F2N5O/c21-14-7-12(8-15(28)17(14)22)18-16-19(23)24-9-25-20(16)27(26-18)13-5-10-3-1-2-4-11(10)6-13/h1-4,7-9,13,28H,5-6H2,(H2,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pvt. Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay |
ACS Med Chem Lett 7: 1161-1166 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 4F2
(Homo sapiens (Human)) | BDBM558426
(Methyl 4-hydroxy-4-[3-[[6-(1-H-pyrazol-5-yl)-3-pyr...)Show SMILES COC(=O)N1CCC(O)(CC1)c1cccc(COc2ccc(nc2)-c2ccn[nH]2)c1 | UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
In the CYP4F2 inhibition test, the reaction solution containing each compound [final concentration of 50 mM, KPO4 (pH 7.4), 2.5 μM luciferine de... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2PN98V9 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM636728
(4-(3-(4-(6-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCCCCC(=O)N2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1F |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM636721
(4-(3-(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-...)Show SMILES CC1(C)N(C2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
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UniChem
| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM50405407
(CHEMBL5285361)Show SMILES COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(c[nH]3)C(C)=O)cc2)cc1OC Show InChI InChI=1S/C25H31N3O5/c1-17(29)22-15-27-25(28-22)13-18-4-7-21(8-5-18)33-16-20(30)14-26-11-10-19-6-9-23(31-2)24(12-19)32-3/h4-9,12,15,20,26,30H,10-11,13-14,16H2,1-3H3,(H,27,28)/t20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| CHEMBL
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PC sid
UniChem
Similars
| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A |
Citation and Details
|
More data for this
Ligand-Target Pair | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM50405402
(CHEMBL5267945)Show SMILES COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC Show InChI InChI=1S/C24H31N3O5/c1-29-22-8-5-18(13-23(22)30-2)9-10-25-14-20(28)16-32-21-6-3-19(4-7-21)15-31-17-24-26-11-12-27-24/h3-8,11-13,20,25,28H,9-10,14-17H2,1-2H3,(H,26,27) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cytochrome P450 4F2
(Homo sapiens (Human)) | BDBM558265
(N-Methyl-3-[[methyl-[3-[[6-(1-H-pyrazol-5-yl)-3-py...) | UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
In the CYP4F2 inhibition test, the reaction solution containing each compound [final concentration of 50 mM, KPO4 (pH 7.4), 2.5 μM luciferine de... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2PN98V9 |
More data for this
Ligand-Target Pair | |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50296011
(2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin...)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1c[nH]c2ncc(cc12)-c1ccccc1 Show InChI InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
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Similars
| PDB
Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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