Receptor
PDB id Resolution Class Description Source Keywords
4Q6R 2.4 Å EC: 4.1.2.27 CRYSTAL STRUCTURE OF HUMAN SPHINGOSINE-1-PHOSPHATE LYASE IN WITH INHIBITOR 6-[(2R)-4-(4-BENZYL-7-CHLOROPHTHALAZIN-1-YL)M ETHYLPIPERAZIN-1-YL]PYRIDINE-3-CARBONITRILE HOMO SAPIENS PLP PYRIDOXAL 5-PHOSPHATE-DEPENDENT ENZYMES LYASE-LYASE INCOMPLEX
Ref.: ORALLY ACTIVE 7-SUBSTITUTED (4-BENZYLPHTHALAZIN-1-YL)-2-METHYLPIPERAZIN-1-YL]NICOTINONITRILES AS ACTIVE-SITE INHIBITORS OF SP 1-PHOSPHATE LYASE FOR THE TREATMENT OF MULTIPLE SCL J.MED.CHEM. V. 57 5074 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
30J A:903;
B:602;
Valid;
Valid;
none;
none;
ic50 = 0.21 uM
454.954 C26 H23 Cl N6 C[C@@...
SIN A:901;
Valid;
none;
submit data
116.072 C4 H6 O4 O=C([...
GOL A:902;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 B:601;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q6R 2.4 Å EC: 4.1.2.27 CRYSTAL STRUCTURE OF HUMAN SPHINGOSINE-1-PHOSPHATE LYASE IN WITH INHIBITOR 6-[(2R)-4-(4-BENZYL-7-CHLOROPHTHALAZIN-1-YL)M ETHYLPIPERAZIN-1-YL]PYRIDINE-3-CARBONITRILE HOMO SAPIENS PLP PYRIDOXAL 5-PHOSPHATE-DEPENDENT ENZYMES LYASE-LYASE INCOMPLEX
Ref.: ORALLY ACTIVE 7-SUBSTITUTED (4-BENZYLPHTHALAZIN-1-YL)-2-METHYLPIPERAZIN-1-YL]NICOTINONITRILES AS ACTIVE-SITE INHIBITORS OF SP 1-PHOSPHATE LYASE FOR THE TREATMENT OF MULTIPLE SCL J.MED.CHEM. V. 57 5074 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Q6R ic50 = 0.21 uM 30J C26 H23 Cl N6 C[C@@H]1CN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Q6R ic50 = 0.21 uM 30J C26 H23 Cl N6 C[C@@H]1CN....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Q6R ic50 = 0.21 uM 30J C26 H23 Cl N6 C[C@@H]1CN....
2 5EUD ic50 = 0.15 uM 5S6 C26 H29 N3 O4 Cc1cc(c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 30J; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 30J 1 1
Ligand no: 2; Ligand: SIN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 MLI 0.5 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q6R; Ligand: 30J; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 4q6r.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 TDA 0.003858 0.40696 4.63576
2 5L2J 6UL 0.04906 0.40639 6.12245
3 3KP6 SAL 0.01762 0.41391 6.62252
4 2AX9 BHM 0.02313 0.40768 8.59375
5 4UCC ZKW 0.0423 0.41298 9.44206
6 4UYG 73B 0.0158 0.40863 10.828
7 4OIV XX9 0.02854 0.40226 12.8319
8 3RV5 DXC 0.006846 0.42581 15.7303
Pocket No.: 2; Query (leader) PDB : 4Q6R; Ligand: SIN; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4q6r.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KVA SAM 0.02439 0.40215 2.15827
2 3CB2 GDP 0.01192 0.41439 2.52632
3 3NUG NAD 0.03773 0.40782 4.04858
4 1AE1 NAP 0.02565 0.41749 4.3956
5 3G08 FEE 0.04755 0.41971 7.36842
6 1V8B NAD 0.01602 0.43566 9.1858
7 3RYC GTP 0.01577 0.41892 9.79021
Pocket No.: 3; Query (leader) PDB : 4Q6R; Ligand: 30J; 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: 4q6r.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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