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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
118.088 C4 H6 O4 C(CC(...
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: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q6R; Ligand: 30J; Similar sites found with APoc: 43
This union binding pocket(no: 1) in the query (biounit: 4q6r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2F7A BEZ 1.72414
2 6BVM EBV 1.86722
3 6BVK EAV 1.86722
4 4DE3 DN8 1.90114
5 3VPD CIT 2.4911
6 5NM7 GLY 2.63158
7 2UW1 GVM 2.66272
8 3NY4 SMX 3.01887
9 3NJQ NJQ 3.62694
10 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.7415
11 4RUS NAG 3.78151
12 4MRP GSH 4.10959
13 6MVU K4V 4.30528
14 4RW3 TDA 4.63576
15 2PSJ CEI 5.64263
16 3HP9 CF1 5.67515
17 3ALT MLB 5.73248
18 1T0S BML 5.81395
19 4URX FK1 5.94595
20 2BHW NEX 6.03448
21 5WL1 D3D 6.06061
22 5WL1 CUY 6.06061
23 3KP6 SAL 6.62252
24 5AZC PGT 6.66667
25 3BJC WAN 7.2407
26 3QUZ QUV 7.36842
27 5LX9 OLB 7.39437
28 3N7S 3N7 7.82609
29 2CIX CEJ 8.3612
30 2AX9 BHM 8.59375
31 4XCP PLM 8.82353
32 4UCC ZKW 9.44206
33 3HSS MLA 9.55631
34 4TV1 36M 9.96016
35 4UYG 73B 10.828
36 1MID LAP 12.0879
37 4OIV XX9 12.8319
38 6CB2 OLC 14.6758
39 3RV5 DXC 15.7303
40 2RGX AP5 16.0194
41 5C1M OLC 16.8
42 1ZEI CRS 20.7547
43 5Z84 CHD 27.551
Pocket No.: 2; Query (leader) PDB : 4Q6R; Ligand: SIN; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 4q6r.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 1.49254
2 2HZY DHJ 1.66271
3 5KVA SAM 2.15827
4 3CB2 GDP 2.52632
5 6CI9 NAP 2.7027
6 4OHU NAD 3.11419
7 4OHU 2TK 3.11419
8 1J54 TMP 3.22581
9 3OJF NDP 3.50195
10 2Q8Z NUP 3.80117
11 1U7T TDT 3.83142
12 4EI7 GDP 3.85604
13 3WMX NAD 3.91061
14 3NUG NAD 4.04858
15 1VL8 NAP 4.11985
16 1AE1 NAP 4.3956
17 2GLX NDP 5.12048
18 3AFN NAP 5.81395
19 1DL5 SAH 5.99369
20 3G5S FAD 6.32054
21 4NBT NAD 6.66667
22 5NC1 NAG 6.75105
23 1JS3 PLP 142 7.81893
24 2HFN FMN 8.49673
25 2AG5 NAD 8.94309
26 4FC7 COA 9.02527
27 4FC7 NAP 9.02527
28 1V8B NAD 9.1858
29 3RYC GTP 9.79021
30 1E3W NAD 12.2605
31 1E6W NAD 12.3077
Pocket No.: 3; Query (leader) PDB : 4Q6R; Ligand: 30J; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 4q6r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 4WG0 CHD None
3 1D6H COA 1.80879
4 4QO5 NAG 2.15264
5 3HYW DCQ 2.32558
6 5OCA 9QZ 9.67742
7 4NU0 AP5 11.5207
8 5TVI MYR 16.3043
9 1KJ1 MAN 17.4312
10 1UO5 PIH 23.5294
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