Found 195 hits with Last Name = 'quan' and Initial = 'x' 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 |
|---|
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
KEGG
UniProtKB/SwissProt
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antibodypedia
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| Purchase
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553940
(US11325906, Example 4)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602040
(CHEMBL5180001)Show SMILES CCc1cc2ncc(CN3CC4CN(CC4C3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602039
(CHEMBL5206717)Show SMILES CCc1cc2ncc(CN3CCc4cc(\C=C\C(=O)NC)ccc4C3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602030
(CHEMBL5176160)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc4cn[nH]c4n3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602049
(CHEMBL5179882)Show SMILES CCc1cc2ncc(CN3CC[C@H](C3)Nc3ccc(nc3)C(=O)NC)cc2[nH]c1=O |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.490 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50069756
(CHEMBL3407547 | Firsocostat | ND-630 | NDI-010976 ...)Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 | PDB
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602045
(CHEMBL5193674)Show SMILES CCc1cc2ncc(CN3CC4(C3)CN(C4)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602036
(CHEMBL5179448)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(C(=O)NC)c4nccn34)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527539
(US11186587, Example 22)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCN(CC1)S(C)(=O)=O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553940
(US11325906, Example 4)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.650 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527001
(US11186587, Example 4)Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n([C@H]2C[C@](C)(C2)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 |r,wU:22.24,wD:20.21,8.39,22.27,(4.95,4.78,;3.62,4.01,;2.28,4.78,;2.28,6.32,;.95,7.09,;-.38,6.32,;-.38,4.78,;.95,4.01,;.95,2.47,;2.28,1.7,;2.28,.16,;.95,-.61,;-.51,-.14,;-1.42,-1.38,;-.51,-2.63,;-.99,-4.1,;.95,-2.15,;2.28,-2.92,;2.28,-4.46,;3.62,-2.15,;4.95,-2.92,;5.35,-4.41,;6.84,-4.01,;8.38,-3.97,;6.44,-2.53,;7.57,-5.37,;6.77,-6.68,;9.11,-5.41,;3.62,-.61,;4.95,.16,;-2.96,-1.38,;-3.87,-2.63,;-5.33,-2.15,;-5.33,-.61,;-3.87,-.14,;-.38,1.7,;-1.72,2.47,;-3.05,1.7,;-4.38,2.47,;-4.38,4.01,;-3.05,4.78,;-1.72,4.01,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.680 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM526973
(US11186587, Example 1)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CC(C2)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 |(-2.47,-4.39,;-1.14,-3.62,;.2,-4.39,;.2,-5.93,;1.53,-6.7,;2.86,-5.93,;2.86,-4.39,;1.53,-3.62,;1.53,-2.08,;.2,-1.31,;.2,.23,;-1.14,1,;-2.6,.52,;-3.51,1.77,;-2.6,3.01,;-3.08,4.48,;-1.14,2.54,;.2,3.31,;.2,4.85,;1.53,2.54,;2.86,3.31,;4.35,2.91,;4.75,4.39,;3.26,4.79,;6.08,5.16,;7.42,4.39,;6.08,6.7,;1.53,1,;2.86,.23,;-5.05,1.77,;-5.95,.52,;-7.42,1,;-7.42,2.54,;-5.95,3.01,;2.86,-1.31,;4.2,-2.08,;4.2,-3.62,;5.53,-4.39,;6.86,-3.62,;6.86,-2.08,;5.53,-1.31,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.690 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527538
(US11186587, Example 21)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCN(CC1)C(=O)C1CC1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.730 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602029
(CHEMBL5185522)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc4[nH]ncc4n3)cc2[nH]c1=O | PDB
MMDB
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
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527543
(US11186587, Example 26)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(-c2ccc(cc2OC)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 |(2.47,-4.62,;1.14,-3.85,;-.19,-4.62,;-.19,-6.16,;-1.53,-6.93,;-2.86,-6.16,;-2.86,-4.62,;-1.53,-3.85,;-1.53,-2.31,;-.19,-1.54,;-.19,,;-1.53,.77,;-2.99,.29,;-3.9,1.54,;-2.99,2.79,;-3.47,4.25,;-1.53,2.31,;-.19,3.08,;-.19,4.62,;1.14,2.31,;2.47,3.08,;2.47,4.62,;3.81,5.39,;5.19,4.65,;5.14,3.08,;3.81,2.31,;3.81,.77,;5.14,,;6.52,5.42,;7.86,4.65,;6.52,6.96,;1.14,.77,;2.47,,;-5.44,1.54,;-6.34,2.79,;-7.81,2.31,;-7.81,.77,;-6.34,.29,;-2.86,-1.54,;-4.2,-2.31,;-5.53,-1.54,;-6.86,-2.31,;-6.86,-3.85,;-5.53,-4.62,;-4.2,-3.85,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.870 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602028
(CHEMBL5190645)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3cnc4cn[nH]c4c3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527537
(US11186587, Example 20)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCN(CC1)C(C)=O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.910 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602046
(CHEMBL5178741)Show SMILES CCc1cc2ncc(CN3CCC(C3)Nc3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.940 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602026
(CHEMBL5191912)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(OC(F)F)nc3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM526976
(US11186587, Example 3)Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n([C@H]2C[C@@](C)(C2)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 |r,wU:8.39,22.27,wD:20.21,22.24,(4.9,-4.47,;3.56,-3.7,;2.23,-4.47,;2.23,-6.01,;.89,-6.78,;-.44,-6.01,;-.44,-4.47,;.89,-3.7,;.89,-2.16,;2.23,-1.39,;2.23,.15,;.89,.92,;-.57,.44,;-1.48,1.69,;-.57,2.93,;-1.05,4.4,;.89,2.46,;2.23,3.23,;2.23,4.77,;3.56,2.46,;4.9,3.23,;6.38,2.83,;6.78,4.31,;7.52,5.67,;5.29,4.71,;8.32,4.27,;9.06,2.92,;9.13,5.59,;3.56,.92,;4.9,.15,;-3.02,1.69,;-3.92,.44,;-5.39,.92,;-5.39,2.46,;-3.92,2.93,;-.44,-1.39,;-1.77,-2.16,;-3.11,-1.39,;-4.44,-2.16,;-4.44,-3.7,;-3.11,-4.47,;-1.77,-3.7,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527016
(US11186587, Example 8)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)C(=O)C2CC2)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527069
(US11186587, Example 12)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)C(=O)N2CCOCC2)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 1.22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602031
(CHEMBL5205419)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc4cc[nH]c4n3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| PC cid
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UniChem
| Article
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527058
(US11186587, Example 10)Show SMILES CCS(=O)(=O)N1CC(C1)n1c(=O)n(CC(OC2CCOCC2)c2ccccc2OC)c2sc(c(C)c2c1=O)-c1ncco1 | PDB
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| n/a | n/a | 1.35 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527545
(US11186587, Example 28)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(-c2cccc(C(O)=O)c2F)c1=O)-c1ncco1)OC1CCOCC1 |(2.47,-3.85,;1.14,-3.08,;-.19,-3.85,;-.19,-5.39,;-1.53,-6.16,;-2.86,-5.39,;-2.86,-3.85,;-1.53,-3.08,;-1.53,-1.54,;-.19,-.77,;-.19,.77,;-1.53,1.54,;-2.99,1.06,;-3.9,2.31,;-2.99,3.56,;-3.47,5.02,;-1.53,3.08,;-.19,3.85,;-.19,5.39,;1.14,3.08,;2.47,3.85,;2.47,5.39,;3.81,6.16,;5.14,5.39,;5.14,3.85,;6.47,3.08,;6.47,1.54,;7.81,3.85,;3.81,3.08,;3.81,1.54,;1.14,1.54,;2.47,.77,;-5.44,2.31,;-6.34,3.56,;-7.81,3.08,;-7.81,1.54,;-6.34,1.06,;-2.86,-.77,;-4.2,-1.54,;-5.53,-.77,;-6.86,-1.54,;-6.86,-3.08,;-5.53,-3.85,;-4.2,-3.08,)| | PDB
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| n/a | n/a | 1.48 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527542
(US11186587, Example 25)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(-c2cccc(c2)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.57 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602046
(CHEMBL5178741)Show SMILES CCc1cc2ncc(CN3CCC(C3)Nc3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527094
(US11186587, Example 14)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)C(=O)c2ncc[nH]2)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| n/a | n/a | 1.69 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602049
(CHEMBL5179882)Show SMILES CCc1cc2ncc(CN3CC[C@H](C3)Nc3ccc(nc3)C(=O)NC)cc2[nH]c1=O |r| | PDB
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| PC cid
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UniChem
| Article
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602032
(CHEMBL5196723)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc4oc(=O)[nH]c4c3)cc2[nH]c1=O | PDB
MMDB
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| PC cid
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UniChem
| Article
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527050
(US11186587, Example 9)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)S(C)(=O)=O)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
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| US Patent
| n/a | n/a | 2.03 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527546
(US11186587, Example 29)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(-c2cccc(C(O)=O)c2OC)c1=O)-c1ncco1)OC1CCOCC1 |(-2.86,-3.85,;-1.53,-3.08,;-.19,-3.85,;-.19,-5.39,;1.14,-6.16,;2.47,-5.39,;2.47,-3.85,;1.14,-3.08,;1.14,-1.54,;-.19,-.77,;-.19,.77,;-1.53,1.54,;-2.99,1.06,;-3.9,2.31,;-2.99,3.56,;-3.47,5.02,;-1.53,3.08,;-.19,3.85,;-.19,5.39,;1.14,3.08,;2.47,3.85,;2.47,5.39,;3.81,6.16,;5.14,5.39,;5.19,3.82,;6.52,3.05,;6.52,1.51,;7.86,3.82,;3.81,3.08,;3.81,1.54,;5.14,.77,;1.14,1.54,;2.47,.77,;-5.44,2.31,;-6.34,3.56,;-7.81,3.08,;-7.81,1.54,;-6.34,1.06,;2.47,-.77,;3.81,-1.54,;3.81,-3.08,;5.14,-3.85,;6.47,-3.08,;6.47,-1.54,;5.14,-.77,)| | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 2.13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527015
(US11186587, Example 7)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)C(C)=O)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527076
(US11186587, Example 13)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)C(=O)c2ccccn2)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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UniChem
| US Patent
| n/a | n/a | 2.33 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602033
(CHEMBL5185548)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc4nc([nH]c4n3)C(F)(F)F)cc2[nH]c1=O | PDB
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UniChem
| Article
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602047
(CHEMBL5173989 | US11802128, Example 14)Show SMILES CCc1cc2ncc(CN3CC(C3)Nc3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527006
(US11186587, Example 6)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CNC2)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.81 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
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| PDB
Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602045
(CHEMBL5193674)Show SMILES CCc1cc2ncc(CN3CC4(C3)CN(C4)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
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antibodypedia
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527541
(4-(1-(2-(2-methoxyphenyl)-2-((tetrahydro-2H-pyran-...)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(-c2ccc(cc2)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.06 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM527001
(US11186587, Example 4)Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n([C@H]2C[C@](C)(C2)C(O)=O)c1=O)-c1ncco1)OC1CCOCC1 |r,wU:22.24,wD:20.21,8.39,22.27,(4.95,4.78,;3.62,4.01,;2.28,4.78,;2.28,6.32,;.95,7.09,;-.38,6.32,;-.38,4.78,;.95,4.01,;.95,2.47,;2.28,1.7,;2.28,.16,;.95,-.61,;-.51,-.14,;-1.42,-1.38,;-.51,-2.63,;-.99,-4.1,;.95,-2.15,;2.28,-2.92,;2.28,-4.46,;3.62,-2.15,;4.95,-2.92,;5.35,-4.41,;6.84,-4.01,;8.38,-3.97,;6.44,-2.53,;7.57,-5.37,;6.77,-6.68,;9.11,-5.41,;3.62,-.61,;4.95,.16,;-2.96,-1.38,;-3.87,-2.63,;-5.33,-2.15,;-5.33,-.61,;-3.87,-.14,;-.38,1.7,;-1.72,2.47,;-3.05,1.7,;-4.38,2.47,;-4.38,4.01,;-3.05,4.78,;-1.72,4.01,)| | PDB
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Reactome pathway
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 3.16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC2 enzyme (1.1 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound ... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602048
(CHEMBL5202261)Show SMILES CCc1cc2ncc(CN3CCC(CC3)Nc3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50069756
(CHEMBL3407547 | Firsocostat | ND-630 | NDI-010976 ...)Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 | PDB
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| US Patent
| n/a | n/a | 3.56 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC2 enzyme (1.1 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound ... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602036
(CHEMBL5179448)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(C(=O)NC)c4nccn34)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM553940
(US11325906, Example 4)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM527067
(US11186587, Example 11)Show SMILES COc1ccccc1C(Cn1c2sc(c(C)c2c(=O)n(C2CN(C2)C(=O)c2ccccc2)c1=O)-c1ncco1)OC1CCOCC1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound we... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q25H7KFV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602026
(CHEMBL5191912)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(OC(F)F)nc3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50602030
(CHEMBL5176160)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc4cn[nH]c4n3)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129046
BindingDB Entry DOI: 10.7270/Q2V41095 |
More data for this
Ligand-Target Pair | |
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