Receptor
PDB id Resolution Class Description Source Keywords
4M6Q 2.41 Å EC: 2.4.2.12 IDENTIFICATION OF AMIDES DERIVED FROM 1H-PYRAZOLO[3,4-B]PYRI CARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE P HOSPHORIBOSYLTRANSFERASE (NAMPT) HOMO SAPIENS TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF AMIDES DERIVED FROM 1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID AS POT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRAN (NAMPT). BIOORG.MED.CHEM.LETT. V. 23 5488 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
POP B:602;
A:602;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
20T B:601;
A:601;
Valid;
Valid;
none;
none;
ic50 = 0.0061 uM
672.524 C26 H24 F3 N4 O10 P S c1cc(...
PO4 A:603;
B:603;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O12 2.5 Å EC: 2.4.2.12 STRUCTURAL AND BIOCHEMICAL ANALYSES OF THE CATALYSIS AND POT IMPACT OF INHIBITOR PHOSPHORIBOSYLATION BY HUMAN NICOTINAMIP HOSPHORIBOSYLTRANSFERASE HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES OF THE CATALYSI POTENCY IMPACT OF INHIBITOR PHOSPHORIBOSYLATION BY NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE. CHEMBIOCHEM V. 15 1121 2014
Members (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4O0Z ic50 = 0.057 uM 2RM C22 H16 F2 N2 O3 S c1cc2ccc(c....
2 5KIT ic50 = 0.013 uM 6TA C21 H30 N4 O3 CC(C)(C)OC....
3 3DKJ - UNU C7 H7 N O c1ccc(cc1)....
4 4L4L - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
5 2GVG - NMN C11 H16 N2 O8 P c1cc(c[n+]....
6 4LVB - 20N C12 H14 N2 O2 CC(=O)Nc1c....
7 4N9D ic50 = 0.019 uM 2HJ C23 H25 N3 O3 S CC(C)(C)c1....
8 4M6P ic50 = 0.054 uM 20R C20 H16 N4 O3 S c1ccc(cc1)....
9 4LVG - 20O C21 H18 N2 O3 S c1ccc(cc1)....
10 4O10 ic50 = 0.078 uM 2QF C22 H16 F2 N2 O3 S c1cc2cc(cc....
11 4O28 ic50 = 0.029 uM 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
12 4LV9 - 20J C8 H7 Cl N2 O2 S CC1=Nc2ccc....
13 3DKL - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4LVD - 1EB C10 H10 N2 O3 c1cc(ccc1N....
15 2H3D - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 4O1B ic50 = 0.011 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 5NSD - 96Q C35 H29 F3 N4 O3 c1cc(ccc1c....
18 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
19 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
20 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
21 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
22 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
23 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
24 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
25 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
26 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 4L4M ic50 = 0.005 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
28 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
29 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
30 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
31 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
32 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
33 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
34 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
35 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
36 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
37 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
38 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
39 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
40 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
41 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
42 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
43 6PEB ic50 = 2.7 nM OE4 C24 H20 N4 O3 c1ccc2c(c1....
44 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
45 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
46 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
47 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
48 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
70% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4O0Z ic50 = 0.057 uM 2RM C22 H16 F2 N2 O3 S c1cc2ccc(c....
2 5KIT ic50 = 0.013 uM 6TA C21 H30 N4 O3 CC(C)(C)OC....
3 3DKJ - UNU C7 H7 N O c1ccc(cc1)....
4 4L4L - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
5 2GVG - NMN C11 H16 N2 O8 P c1cc(c[n+]....
6 4LVB - 20N C12 H14 N2 O2 CC(=O)Nc1c....
7 4N9D ic50 = 0.019 uM 2HJ C23 H25 N3 O3 S CC(C)(C)c1....
8 4M6P ic50 = 0.054 uM 20R C20 H16 N4 O3 S c1ccc(cc1)....
9 4LVG - 20O C21 H18 N2 O3 S c1ccc(cc1)....
10 4O10 ic50 = 0.078 uM 2QF C22 H16 F2 N2 O3 S c1cc2cc(cc....
11 4O28 ic50 = 0.029 uM 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
12 4LV9 - 20J C8 H7 Cl N2 O2 S CC1=Nc2ccc....
13 3DKL - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4LVD - 1EB C10 H10 N2 O3 c1cc(ccc1N....
15 2H3D - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 4O1B ic50 = 0.011 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 5NSD - 96Q C35 H29 F3 N4 O3 c1cc(ccc1c....
18 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
19 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
20 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
21 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
22 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
23 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
24 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
25 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
26 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 4L4M ic50 = 0.005 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
28 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
29 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
30 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
31 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
32 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
33 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
34 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
35 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
36 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
37 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
38 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
39 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
40 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
41 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
42 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
43 6PEB ic50 = 2.7 nM OE4 C24 H20 N4 O3 c1ccc2c(c1....
44 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
45 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
46 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
47 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
48 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
50% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4O0Z ic50 = 0.057 uM 2RM C22 H16 F2 N2 O3 S c1cc2ccc(c....
2 5KIT ic50 = 0.013 uM 6TA C21 H30 N4 O3 CC(C)(C)OC....
3 3DKJ - UNU C7 H7 N O c1ccc(cc1)....
4 4L4L - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
5 2GVG - NMN C11 H16 N2 O8 P c1cc(c[n+]....
6 4LVB - 20N C12 H14 N2 O2 CC(=O)Nc1c....
7 4N9D ic50 = 0.019 uM 2HJ C23 H25 N3 O3 S CC(C)(C)c1....
8 4M6P ic50 = 0.054 uM 20R C20 H16 N4 O3 S c1ccc(cc1)....
9 4LVG - 20O C21 H18 N2 O3 S c1ccc(cc1)....
10 4O10 ic50 = 0.078 uM 2QF C22 H16 F2 N2 O3 S c1cc2cc(cc....
11 4O28 ic50 = 0.029 uM 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
12 4LV9 - 20J C8 H7 Cl N2 O2 S CC1=Nc2ccc....
13 3DKL - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4LVD - 1EB C10 H10 N2 O3 c1cc(ccc1N....
15 2H3D - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 4O1B ic50 = 0.011 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 5NSD - 96Q C35 H29 F3 N4 O3 c1cc(ccc1c....
18 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
19 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
20 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
21 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
22 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
23 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
24 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
25 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
26 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 4L4M ic50 = 0.005 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
28 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
29 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
30 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
31 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
32 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
33 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
34 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
35 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
36 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
37 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
38 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
39 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
40 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
41 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
42 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
43 6PEB ic50 = 2.7 nM OE4 C24 H20 N4 O3 c1ccc2c(c1....
44 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
45 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
46 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
47 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
48 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 20T; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 20T 1 1
2 2P1 0.508333 0.729412
3 1XC 0.416058 0.882979
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O12; Ligand: 2QG; 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: 4o12.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O12; Ligand: 2QG; 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: 4o12.bio1) has 126 residues
No: Leader PDB Ligand Sequence Similarity
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