Receptor
PDB id Resolution Class Description Source Keywords
3LN0 2.2 Å EC: 1.14.99.1 STRUCTURE OF COMPOUND 5C-S BOUND AT THE ACTIVE SITE OF COX-2 MUS MUSCULUS COX2 COX-2 PGH2S-2 CYCLOOXYGENASE-2 DIOXYGENASE DISULFIENDOPLASMIC RETICULUM FATTY ACID BIOSYNTHESIS GLYCOPROTEIIRON LIPID SYNTHESIS MEMBRANE METAL-BINDING MICROSOME OXIDOREDUCTASE PEROXIDASE PHOSPHOPROTEIN PROSTAGLANDIN BIOSYNTHESIS
Ref.: THE NOVEL BENZOPYRAN CLASS OF SELECTIVE CYCLOOXYGEN INHIBITORS. PART 2: THE SECOND CLINICAL CANDIDATE H SHORTER AND FAVORABLE HUMAN HALF-LIFE. BIOORG.MED.CHEM.LETT. V. 20 7159 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
52B A:701;
B:701;
C:701;
D:701;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.01 uM
313.057 C11 H5 Cl2 F3 O3 c1c(c...
BOG A:703;
D:703;
Invalid;
Invalid;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
HEM A:605;
B:605;
C:605;
D:605;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NAG A:661;
A:681;
B:661;
B:681;
C:661;
C:681;
D:661;
D:681;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG NAG A:671;
B:671;
C:671;
D:671;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
611.598 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LN0 2.2 Å EC: 1.14.99.1 STRUCTURE OF COMPOUND 5C-S BOUND AT THE ACTIVE SITE OF COX-2 MUS MUSCULUS COX2 COX-2 PGH2S-2 CYCLOOXYGENASE-2 DIOXYGENASE DISULFIENDOPLASMIC RETICULUM FATTY ACID BIOSYNTHESIS GLYCOPROTEIIRON LIPID SYNTHESIS MEMBRANE METAL-BINDING MICROSOME OXIDOREDUCTASE PEROXIDASE PHOSPHOPROTEIN PROSTAGLANDIN BIOSYNTHESIS
Ref.: THE NOVEL BENZOPYRAN CLASS OF SELECTIVE CYCLOOXYGEN INHIBITORS. PART 2: THE SECOND CLINICAL CANDIDATE H SHORTER AND FAVORABLE HUMAN HALF-LIFE. BIOORG.MED.CHEM.LETT. V. 20 7159 2010
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
26 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
27 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
28 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
29 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
30 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
31 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
26 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
27 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
28 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
29 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
30 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
31 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 52B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 52B 1 1
2 D72 0.452055 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LN0; Ligand: 52B; 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: 3ln0.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ln0.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ln0.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ln0.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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