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BDBM50250108 CHEMBL4096573

SMILES: OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1

InChI Key: InChIKey=PHGTYMRDHDEHLI-HIFRSBDPSA-N

Data: 2 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 50250108   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclic GMP-AMP synthase


(Homo sapiens)
BDBM50250108
PNG
(CHEMBL4096573)
Show SMILES OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human cGAS (2 to 522 residues) expressed in Sf9 insect cells by surface plasmon resonance assay


PLoS ONE 12: 1-16 (2017)


Article DOI: 10.1371/journal.pone.0184843
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclic GMP-AMP synthase


(Homo sapiens)
BDBM50250108
PNG
(CHEMBL4096573)
Show SMILES OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...


PLoS ONE 12: 1-16 (2017)


Article DOI: 10.1371/journal.pone.0184843
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclic GMP-AMP synthase


(Homo sapiens)
BDBM50250108
PNG
(CHEMBL4096573)
Show SMILES OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...


PLoS ONE 12: 1-16 (2017)


Article DOI: 10.1371/journal.pone.0184843
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)