Receptor
PDB id Resolution Class Description Source Keywords
4LVB 1.84 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;
A:603;
B:604;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
20N B:601;
A:601;
 Valid;
Valid;
 none;
none;
 submit data
218.252 C12 H14 N2 O2 CC(=O...
PO4 A:602;
B: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: 20N; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 20N 1 1
2 NY4 0.568182 0.851852
3 TYL 0.45 0.612903
Similar Ligands (3D)
Ligand no: 1; Ligand: 20N; Similar ligands found: 218
No: Ligand Similarity coefficient
1 1EB 0.9414
2 D26 0.9237
3 SQG 0.9233
4 TID 0.9233
5 7FU 0.9222
6 5TT 0.9209
7 RF2 0.9198
8 OLU 0.9190
9 MKN 0.9187
10 BMZ 0.9170
11 ZTW 0.9158
12 AJG 0.9157
13 4UM 0.9156
14 AJ1 0.9155
15 CR4 0.9153
16 JA5 0.9150
17 397 0.9135
18 EZL 0.9132
19 LC1 0.9125
20 WA1 0.9125
21 120 0.9119
22 801 0.9114
23 JCZ 0.9114
24 PTR 0.9113
25 1FE 0.9110
26 8V8 0.9102
27 D25 0.9099
28 90G 0.9088
29 P7V 0.9079
30 LWA 0.9076
31 0UL 0.9072
32 RCV 0.9068
33 ESJ 0.9067
34 124 0.9060
35 39R 0.9057
36 4CN 0.9054
37 9NB 0.9053
38 IS2 0.9041
39 108 0.9031
40 NDD 0.9027
41 A9B 0.9025
42 M4N 0.9024
43 VFJ 0.9021
44 A98 0.9013
45 122 0.9009
46 M83 0.8997
47 TFQ 0.8996
48 EES 0.8996
49 CT0 0.8992
50 TEF 0.8989
51 1R5 0.8988
52 2L7 0.8984
53 GJG 0.8980
54 J1K 0.8969
55 JL7 0.8960
56 AD6 0.8958
57 2P3 0.8952
58 DVK 0.8935
59 NIF 0.8934
60 7G2 0.8934
61 1V4 0.8931
62 HNT 0.8930
63 6DH 0.8920
64 A6W 0.8920
65 A05 0.8919
66 JCQ 0.8913
67 7KE 0.8911
68 5VU 0.8909
69 6SD 0.8905
70 856 0.8900
71 A8D 0.8893
72 YZ9 0.8887
73 EAE 0.8885
74 Z3R 0.8883
75 HDI 0.8882
76 PIQ 0.8879
77 5H6 0.8879
78 1HP 0.8874
79 NPS 0.8872
80 Y3L 0.8871
81 JMG 0.8869
82 BIH 0.8867
83 5OR 0.8864
84 NVS 0.8862
85 MBT 0.8860
86 Q8G 0.8859
87 20D 0.8858
88 109 0.8856
89 1OT 0.8851
90 6XR 0.8850
91 CG 0.8850
92 YE7 0.8849
93 LIG 0.8848
94 DFL 0.8846
95 2WU 0.8843
96 HPX 0.8843
97 RYY 0.8843
98 BSU 0.8841
99 7MW 0.8840
100 N5B 0.8838
101 YE6 0.8837
102 3NM 0.8835
103 5TO 0.8834
104 8YH 0.8833
105 0K7 0.8828
106 SZ5 0.8828
107 1V3 0.8827
108 SJR 0.8826
109 1Q1 0.8824
110 3F4 0.8823
111 BP5 0.8822
112 WLH 0.8817
113 KWV 0.8813
114 1XS 0.8811
115 0MB 0.8809
116 121 0.8807
117 B15 0.8804
118 WF4 0.8797
119 5TZ 0.8797
120 8CC 0.8794
121 LI7 0.8792
122 RGK 0.8792
123 AO 0.8788
124 245 0.8787
125 HHB 0.8785
126 G2V 0.8784
127 0NJ 0.8784
128 LO1 0.8783
129 4ZF 0.8782
130 LZ4 0.8781
131 BVS 0.8780
132 BBP 0.8778
133 L02 0.8777
134 QIV 0.8772
135 6FG 0.8770
136 0DF 0.8769
137 RSV 0.8767
138 4AU 0.8765
139 M28 0.8762
140 M29 0.8762
141 NPX 0.8757
142 1V1 0.8756
143 27K 0.8753
144 S98 0.8751
145 6C8 0.8745
146 27F 0.8742
147 7EL 0.8740
148 SNJ 0.8734
149 EP1 0.8731
150 25F 0.8730
151 S62 0.8727
152 F40 0.8725
153 7EH 0.8723
154 VFM 0.8718
155 IL3 0.8715
156 57U 0.8712
157 52F 0.8712
158 L1T 0.8712
159 C0V 0.8711
160 2OX 0.8710
161 HH6 0.8708
162 7N8 0.8707
163 S8P 0.8704
164 A73 0.8704
165 CUE 0.8702
166 A63 0.8701
167 08C 0.8696
168 HRD 0.8695
169 6DQ 0.8694
170 KLE 0.8692
171 40N 0.8682
172 NKI 0.8679
173 MGB 0.8677
174 Q0K 0.8676
175 FTK 0.8672
176 G1L 0.8672
177 K7H 0.8671
178 S0A 0.8671
179 M25 0.8669
180 EZ1 0.8665
181 FZ0 0.8662
182 90M 0.8660
183 UN3 0.8660
184 23M 0.8652
185 272 0.8648
186 3SU 0.8648
187 K3T 0.8647
188 NFZ 0.8644
189 VGV 0.8644
190 22M 0.8641
191 0QA 0.8641
192 DXJ 0.8636
193 1UZ 0.8634
194 RYJ 0.8630
195 JAH 0.8626
196 91F 0.8626
197 C4E 0.8621
198 RDV 0.8620
199 ET0 0.8620
200 BXS 0.8620
201 8EU 0.8620
202 6C5 0.8616
203 KU1 0.8612
204 250 0.8608
205 A64 0.8601
206 C5F 0.8594
207 GHQ 0.8594
208 4AF 0.8592
209 REG 0.8588
210 16G 0.8579
211 657 0.8557
212 MI2 0.8556
213 J84 0.8554
214 D9Q 0.8554
215 T1N 0.8552
216 4UE 0.8549
217 1V0 0.8549
218 IDZ 0.8533
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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