Receptor
PDB id Resolution Class Description Source Keywords
4LVF 1.5 Å EC: 2.4.2.12 FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2 3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUN ICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (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
EDO B:603;
B:608;
B:606;
B:604;
B:610;
B:609;
A:606;
A:607;
A:608;
B:605;
A:604;
A:610;
A:603;
A:605;
A:609;
B:607;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
20P A:601;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
238.284 C15 H14 N2 O c1ccc...
PO4 B:602;
A:602;
 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 = 0.385 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 = 0.01 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 = 0.385 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 = 0.01 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 = 0.385 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 = 0.01 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 (2D)
Ligand no: 1; Ligand: 20P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 20P 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 20P; Similar ligands found: 121
No: Ligand Similarity coefficient
1 246 0.9351
2 IPJ 0.9277
3 FTK 0.9265
4 CT0 0.9219
5 6NF 0.9187
6 0MB 0.9183
7 43G 0.9172
8 UUL 0.9146
9 L02 0.9138
10 ZUF 0.9134
11 F5N 0.9124
12 4VC 0.9124
13 HPX 0.9119
14 TEF 0.9119
15 BXB 0.9111
16 4ZW 0.9101
17 HAU 0.9092
18 Y27 0.9087
19 7SB 0.9084
20 BGK 0.9081
21 CMZ 0.9081
22 00G 0.9063
23 QTK 0.9059
24 4P9 0.9057
25 9MK 0.9035
26 C0V 0.9020
27 BZM 0.8993
28 9RK 0.8986
29 RF2 0.8976
30 HPK 0.8973
31 FX5 0.8969
32 SVG 0.8969
33 D9Q 0.8964
34 JVB 0.8959
35 JF5 0.8955
36 HTK 0.8949
37 K3T 0.8938
38 HDI 0.8931
39 SNJ 0.8930
40 K5D 0.8923
41 GYZ 0.8914
42 N0E 0.8907
43 BP5 0.8906
44 A9E 0.8905
45 JXA 0.8902
46 PZX 0.8899
47 PB2 0.8899
48 9ME 0.8897
49 E98 0.8893
50 JPW 0.8884
51 S45 0.8872
52 2OX 0.8869
53 K4T 0.8866
54 UV4 0.8865
55 4KN 0.8860
56 69W 0.8855
57 MT6 0.8845
58 E92 0.8845
59 6XR 0.8834
60 PV2 0.8832
61 BXS 0.8829
62 5KN 0.8826
63 HCC 0.8798
64 4PG 0.8796
65 EA4 0.8795
66 JP5 0.8791
67 9X0 0.8786
68 MKN 0.8783
69 JV5 0.8782
70 S38 0.8775
71 17W 0.8765
72 4WA 0.8762
73 D26 0.8762
74 UMP 0.8761
75 9OD 0.8755
76 PV8 0.8754
77 39R 0.8749
78 LFK 0.8745
79 BAI 0.8742
80 FQY 0.8733
81 JCQ 0.8728
82 JW2 0.8725
83 S8P 0.8722
84 35K 0.8720
85 WG8 0.8720
86 N4N 0.8712
87 G50 0.8711
88 JON 0.8701
89 TCT 0.8701
90 9XZ 0.8697
91 8JS 0.8691
92 RO3 0.8690
93 BSB 0.8689
94 REG 0.8689
95 F13 0.8687
96 38D 0.8685
97 DN8 0.8683
98 1Q2 0.8682
99 1V6 0.8676
100 AD6 0.8664
101 S0J 0.8658
102 NB7 0.8655
103 C95 0.8639
104 3DL 0.8631
105 C4F 0.8630
106 KU1 0.8625
107 1J1 0.8625
108 RKY 0.8624
109 WDU 0.8622
110 D8W 0.8619
111 3Q1 0.8619
112 5ET 0.8615
113 1Q1 0.8611
114 GVO 0.8595
115 RO8 0.8594
116 D25 0.8593
117 873 0.8592
118 GQZ 0.8583
119 RAY 0.8574
120 4RG 0.8527
121 U55 0.8527
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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