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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
Chemical Structure
Pathways
Source Organism
Number of Compounds
Monomer List in csv
Het List in SDF
Compound
FDA Drugs
Important Compounds
Chemical Structure
Name
SMILES
Number of Data
/
Targets
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SCOP
Citation
Author
Journal/Citation
Institution
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D3R
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PDB
85%
100%
Seq ID
UniProtKB/Swiss-Prot
UniProtKB/TrEMBL
PubMed
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All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
null
SMILES:
NC(=S)N\N=C\c1ccc(o1)-c1ccc(C(O)=O)c(O)c1
InChI Key:
Find this compound or compounds like it in BindingDB or PDB:
Substructure
Similarity at least:
must be >=0.5
Exact match
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found
5
hits for monomerid = 50598454
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Replicase polyprotein 1ab
(2019-nCoV)
BDBM50598454
(CHEMBL5195352)
Show SMILES
NC(=S)N\N=C\c1ccc(o1)-c1ccc(C(O)=O)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.57E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114508
BindingDB Entry DOI:
10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM50598454
(CHEMBL5195352)
Show SMILES
NC(=S)N\N=C\c1ccc(o1)-c1ccc(C(O)=O)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.28E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114508
BindingDB Entry DOI:
10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Procathepsin L
(Homo sapiens (Human))
BDBM50598454
(CHEMBL5195352)
Show SMILES
NC(=S)N\N=C\c1ccc(o1)-c1ccc(C(O)=O)c(O)c1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.63E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114508
BindingDB Entry DOI:
10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM50598454
(CHEMBL5195352)
Show SMILES
NC(=S)N\N=C\c1ccc(o1)-c1ccc(C(O)=O)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
850
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114508
BindingDB Entry DOI:
10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM50598454
(CHEMBL5195352)
Show SMILES
NC(=S)N\N=C\c1ccc(o1)-c1ccc(C(O)=O)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
6.18E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114508
BindingDB Entry DOI:
10.7270/Q2PR8119
More data for this
Ligand-Target Pair
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