Receptor
PDB id Resolution Class Description Source Keywords
4LP0 1.95 Å EC: 5.99.1.3 CRYSTAL STRUCTURE OF A TOPOISOMERASE ATP INHIBITOR STREPTOCOCCUS PNEUMONIAE PROTEIN-INHIBITOR COMPLEX ATP BINDING STRUCTURE-BASED DRUGANTIMICROBIAL VIRTUAL SCREEN ATPASE DOMAIN ISOMERASE-ISOINHIBITOR COMPLEX
Ref.: FRAGMENT-TO-HIT-TO-LEAD DISCOVERY OF A NOVEL PYRIDY SCAFFOLD OF ATP COMPETITIVE DUAL TARGETING TYPE II TOPOISOMERASE INHIBITING ANTIBACTERIAL AGENTS. J.MED.CHEM. V. 56 8712 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1YM A:301;
Valid;
none;
ic50 < 10 nM
437.396 C18 H14 F3 N5 O3 S CCNC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EMV 1.7 Å EC: 5.99.1.3 CRYSTAL STRUCTURE OF A TOPOISOMERASE ATP INHIBITOR STREPTOCOCCUS PNEUMONIAE GA47373 PROTEIN-INHIBITOR COMPLEX ATP BINDING STRUCTURE-BASED DRUGANTIMICROBIAL VIRTUAL SCREEN ISOMERASE-ISOMERASE INHIBITO
Ref.: DISCOVERY OF A NOVEL AZAINDOLE CLASS OF ANTIBACTERI TARGETING THE ATPASE DOMAINS OF DNA GYRASE AND TOPO IV. BIOORG.MED.CHEM.LETT. V. 22 5150 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
2 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
3 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
4 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
5 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
6 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
7 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
2 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
3 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
4 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
5 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
6 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
7 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
8 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5D7D - 57X C17 H15 N5 O S CCCN1c2c(c....
2 5CTY ic50 = 0.265 uM 55H C14 H9 N5 O S c1cc(cnc1)....
3 5D7R ic50 = 0.013 uM 57Y C19 H16 N4 O4 S CCCc1c(ccc....
4 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
5 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
6 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
7 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
8 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1YM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1YM 1 1
2 1YP 0.652632 0.830986
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EMV; Ligand: 0R9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4emv.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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