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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'xiao' and Initial = 'gf'   
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 5.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 5.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 5.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 5.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 5.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 5.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 7.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 7.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 8.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/a 8.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
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PubMed
n/an/an/a 9.17E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
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PubMed
n/an/an/a 9.17E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
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PubMed
n/an/an/a 6.79E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
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n/an/an/a 6.79E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
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n/an/an/a 6.47E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
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n/an/an/a 6.47E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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UniChem
Article
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n/an/an/a 6.47E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/an/a 1.20E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/an/a 1.20E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/an/a 1.20E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/an/a 1.20E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/an/a 3.13E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/an/a 3.13E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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n/an/an/a 1.43E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.43E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Spike glycoprotein


(2019-nCoV)		BDBM50596581
PNG
(CHEMBL5171650)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 6.47E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.66E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596580
PNG
(CHEMBL5173280)
Show SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.66E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00805
BindingDB Entry DOI: 10.7270/Q2PC36DM
More data for this
Ligand-Target Pair