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
627.597 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 (24)
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 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
19 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
20 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
21 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
22 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
23 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
24 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
70% Homology Family (30)
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 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
19 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
20 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
21 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
22 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
23 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
24 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
25 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
26 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
27 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
28 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
29 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
30 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
50% Homology Family (30)
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 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
19 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
20 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
21 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
22 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
23 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
24 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
25 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
26 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
27 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
28 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
29 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
30 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
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: 21
This union binding pocket(no: 1) in the query (biounit: 3ln0.bio2) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X8D AVI 0.04813 0.40208 1.566
2 1JNQ EGT 0.01774 0.41011 1.70358
3 2GMH UQ5 0.01097 0.40793 1.71233
4 5F2T PLM 0.0187 0.41222 2.27273
5 3WMX THR 0.008541 0.44757 2.7933
6 4UBS DIF 0.03242 0.41548 4.3257
7 2FDW D3G 0.01895 0.42664 4.41176
8 3FU7 3DM 0.02971 0.41051 4.47227
9 4V3I ASP LEU THR ARG PRO 0.03393 0.41185 4.66926
10 1TV5 N8E 0.01025 0.45391 5.19187
11 5K53 STE 0.001791 0.44982 5.34351
12 3PEV IHP 0.03027 0.44022 5.85106
13 5OCA 9QZ 0.0472 0.41029 6.30252
14 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.04739 0.40164 6.66667
15 4URN NOV 0.00373 0.46957 7.11111
16 3R9V DXC 0.01065 0.4163 10.4895
17 5LX9 OLB 0.00732 0.43591 10.5634
18 1X8D RNS 0.04298 0.41143 12.5
19 3RV5 DXC 0.008182 0.43827 16.8539
20 1N13 AG2 0.01387 0.44072 28.8462
21 4KVL PLM 0.002574 0.43573 30.3237
Pocket No.: 2; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found: 20
This union binding pocket(no: 4) in the query (biounit: 3ln0.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03872 0.43206 1.14723
2 3B6C SDN 0.006235 0.46558 1.7094
3 3HR1 PF9 0.00921 0.42219 2.63158
4 1IXE CIT 0.01925 0.43682 2.65252
5 1K7L 544 0.0113 0.4074 2.77778
6 4GBD MCF 0.01221 0.41652 3.27511
7 5MOB A8S 0.03995 0.41282 3.44828
8 1M2Z BOG 0.02182 0.43678 3.50195
9 4RW3 SHV 0.04816 0.41345 3.97351
10 1Q8A HCS 0.04258 0.41935 4.41696
11 1UNQ 4IP 0.02067 0.43707 4.8
12 3RY9 1CA 0.0234 0.41185 6.8
13 3OKI OKI 0.02199 0.40737 7.29614
14 1YRX FMN 0.01255 0.42853 8.26446
15 2OBM ADP 0.01027 0.45862 8.64553
16 1G27 BB1 0.03426 0.40367 8.92857
17 4JMU 1ML 0.03992 0.4203 12.5
18 5TDC NMM ILE PHE SER 0.01813 0.44212 13.1579
19 3V78 ET 0.03117 0.41513 13.9423
20 4OAS 2SW 0.02501 0.41673 16.6667
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