Receptor
PDB id Resolution Class Description Source Keywords
5AC1 2.1 Å EC: 1.2.1.3 SHEEP ALDEHYDE DEHYDROGENASE 1A1 WITH DUOCARMYCIN ANALOG INH OVIS ARIES OXIDOREDUCTASE OXIDATION-REDUCTION PROCESS ALDEHYDE DEHYDRACTIVITY
Ref.: STRUCTURAL, BIOCHEMICAL, AND COMPUTATIONAL STUDIES THE MECHANISM OF SELECTIVE ALDEHYDE DEHYDROGENASE 1 INHIBITION BY CYTOTOXIC DUOCARMYCIN ANALOGUES. ANGEW.CHEM.INT.ED.ENGL. V. 54 13550 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:551;
D:551;
B:551;
C:551;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
K9P B:501;
C:501;
A:501;
D:501;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
297.391 C19 H23 N O2 CCCCC...
TXE A:550;
D:550;
C:550;
B:550;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
667.457 C21 H31 N7 O14 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L2M 1.7 Å EC: 1.2.1.3 STRUCTURE OF ALDH1A1 IN COMPLEX WITH BUC11 HOMO SAPIENS ALDH1A1 INHIBITOR OXIDOREDUCTASE-OXIDOREDUCTASE INIHBITOR C
Ref.: INHIBITION OF THE ALDEHYDE DEHYDROGENASE 1/2 FAMILY PSORALEN AND COUMARIN DERIVATIVES. J. MED. CHEM. V. 60 2439 2017
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
16 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
17 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
18 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
21 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
24 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
26 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
27 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1WNB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
23 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
32 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
33 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
34 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
37 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
40 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
42 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
43 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 2W8Q - SIN C4 H6 O4 O=C([O-])C....
47 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1T90 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TXE; Similar ligands found: 240
No: Ligand ECFP6 Tc MDL keys Tc
1 TXE 1 1
2 TXD 0.6875 0.973684
3 6V0 0.6875 0.961039
4 A2D 0.652632 0.933333
5 NAI 0.62931 0.948052
6 BA3 0.622449 0.933333
7 B4P 0.616162 0.933333
8 AP5 0.616162 0.933333
9 AR6 0.607843 0.907895
10 APR 0.607843 0.907895
11 AP0 0.605042 0.911392
12 NAX 0.601695 0.9125
13 ADP 0.6 0.907895
14 ATP 0.598039 0.907895
15 AN2 0.594059 0.896104
16 5FA 0.592233 0.907895
17 AQP 0.592233 0.907895
18 CA0 0.588235 0.909091
19 M33 0.588235 0.896104
20 AD9 0.586538 0.884615
21 SAP 0.586538 0.8625
22 AGS 0.586538 0.8625
23 ACP 0.582524 0.884615
24 A1R 0.581818 0.898734
25 A22 0.577982 0.921053
26 ADJ 0.577236 0.890244
27 3OD 0.575221 0.909091
28 UP5 0.575 0.960526
29 OAD 0.571429 0.909091
30 5AL 0.570093 0.896104
31 4AD 0.567568 0.886076
32 PRX 0.561905 0.860759
33 ANP 0.560748 0.884615
34 ACQ 0.560748 0.884615
35 SRP 0.559633 0.873418
36 ADX 0.557692 0.821429
37 A 0.555556 0.881579
38 AMP 0.555556 0.881579
39 4TC 0.552846 0.935897
40 PR8 0.552632 0.865854
41 50T 0.552381 0.871795
42 ATF 0.550459 0.873418
43 AHX 0.548673 0.864198
44 TXP 0.547619 0.961039
45 OOB 0.544643 0.921053
46 8QN 0.544643 0.896104
47 AMP MG 0.544554 0.835443
48 48N 0.540984 0.864198
49 PAJ 0.539823 0.853659
50 ADQ 0.539823 0.909091
51 AMO 0.539823 0.897436
52 ABM 0.539216 0.858974
53 LAD 0.53913 0.853659
54 DND 0.536585 0.922078
55 NXX 0.536585 0.922078
56 00A 0.535088 0.875
57 DLL 0.535088 0.921053
58 TXA 0.534483 0.897436
59 ME8 0.534483 0.811765
60 EAD 0.533333 0.9125
61 3UK 0.530435 0.909091
62 25L 0.529915 0.921053
63 XAH 0.529412 0.833333
64 AP2 0.528846 0.873418
65 A12 0.528846 0.873418
66 WAQ 0.525862 0.875
67 9SN 0.525424 0.864198
68 CNA 0.523438 0.922078
69 PTJ 0.521368 0.841463
70 NB8 0.521368 0.864198
71 BIS 0.521368 0.851852
72 1ZZ 0.521368 0.833333
73 FA5 0.521008 0.897436
74 G3A 0.520661 0.8875
75 OMR 0.52 0.845238
76 SRA 0.519608 0.8375
77 APC 0.518519 0.873418
78 TAT 0.518182 0.873418
79 P1H 0.517986 0.890244
80 ADP VO4 0.517857 0.871795
81 VO4 ADP 0.517857 0.871795
82 5SV 0.517544 0.819277
83 25A 0.517544 0.907895
84 G5P 0.516393 0.8875
85 T5A 0.515625 0.902439
86 0WD 0.515385 0.935897
87 NAJ PZO 0.515152 0.8875
88 AU1 0.514019 0.884615
89 ADP MG 0.514019 0.848101
90 ADP PO3 0.513761 0.881579
91 A4P 0.511811 0.880952
92 ADP BEF 0.509259 0.82716
93 BEF ADP 0.509259 0.82716
94 ATP MG 0.509091 0.848101
95 FYA 0.508475 0.896104
96 YAP 0.508333 0.886076
97 TYM 0.507937 0.897436
98 SON 0.504673 0.873418
99 GAP 0.504505 0.884615
100 AFH 0.504065 0.853659
101 139 0.503876 0.936709
102 NDP 0.503876 0.935897
103 GTA 0.5 0.855422
104 RBY 0.5 0.873418
105 ADV 0.5 0.873418
106 DAL AMP 0.495652 0.871795
107 ALF ADP 0.495575 0.817073
108 ADP ALF 0.495575 0.817073
109 COD 0.492424 0.827586
110 UPA 0.492188 0.948052
111 YLP 0.492063 0.835294
112 4UU 0.491935 0.910256
113 ANP MG 0.491228 0.839506
114 4UV 0.487805 0.910256
115 AF3 ADP 3PG 0.484375 0.809524
116 LAQ 0.484127 0.833333
117 MAP 0.482759 0.8625
118 5AS 0.481481 0.775281
119 NAD 0.481203 0.921053
120 NPW 0.480916 0.901235
121 YLB 0.48062 0.835294
122 FB0 0.479167 0.8
123 NZQ 0.477273 0.924051
124 4UW 0.476562 0.876543
125 A2R 0.474138 0.896104
126 A3D 0.474074 0.909091
127 LA8 ALF 3PG 0.472868 0.809524
128 ALF ADP 3PG 0.472868 0.809524
129 A5A 0.469565 0.781609
130 YLC 0.469231 0.855422
131 7MD 0.468254 0.878049
132 NAQ 0.467626 0.864198
133 MYR AMP 0.467213 0.811765
134 BT5 0.466667 0.804598
135 DZD 0.466667 0.924051
136 ADP BMA 0.466667 0.884615
137 AYB 0.466165 0.825581
138 A A 0.46281 0.883117
139 NSS 0.462185 0.775281
140 IOT 0.462121 0.825581
141 54H 0.461538 0.764045
142 VMS 0.461538 0.764045
143 AHZ 0.460938 0.790698
144 ATR 0.460177 0.881579
145 YLA 0.458647 0.857143
146 AOC 0.457944 0.792208
147 TSB 0.457627 0.793103
148 G5A 0.45614 0.775281
149 TYR AMP 0.456 0.873418
150 NA7 0.454545 0.897436
151 YLY 0.453237 0.825581
152 TAD 0.453125 0.853659
153 SSA 0.452991 0.775281
154 NAD IBO 0.451852 0.8625
155 2A5 0.451327 0.860759
156 P5A 0.45082 0.76087
157 DSZ 0.45 0.775281
158 52H 0.449153 0.755556
159 BTX 0.448529 0.813953
160 NMN AMP PO4 0.448529 0.910256
161 4TA 0.448529 0.86747
162 ATP A A A 0.448 0.894737
163 PAP 0.447368 0.894737
164 JB6 0.447154 0.875
165 7MC 0.44697 0.857143
166 7D4 0.446429 0.825
167 ITT 0.446429 0.857143
168 NVA LMS 0.446281 0.73913
169 5CA 0.445378 0.775281
170 53H 0.445378 0.755556
171 N0B 0.443662 0.879518
172 FDA 0.442953 0.892857
173 FNK 0.441558 0.862069
174 62F 0.441558 0.878049
175 NJP 0.441176 0.910256
176 AMP DBH 0.440945 0.860759
177 DG1 0.440559 0.935897
178 1DG 0.440559 0.935897
179 6FA 0.44 0.879518
180 NAE 0.439716 0.886076
181 KAA 0.439024 0.75
182 ARG AMP 0.438462 0.802326
183 LSS 0.438017 0.73913
184 7D3 0.436364 0.825
185 5CD 0.435644 0.753247
186 NDE 0.435374 0.897436
187 LPA AMP 0.435115 0.811765
188 ARU 0.434426 0.809524
189 RAB 0.434343 0.789474
190 XYA 0.434343 0.789474
191 ADN 0.434343 0.789474
192 FAS 0.434211 0.890244
193 SFD 0.434211 0.768421
194 FAD 0.434211 0.890244
195 AR6 AR6 0.434109 0.883117
196 ZID 0.433566 0.909091
197 M24 0.432624 0.843373
198 LEU LMS 0.430894 0.73913
199 ODP 0.430657 0.924051
200 AVV 0.429752 0.864198
201 NDC 0.42953 0.8875
202 WSA 0.428571 0.784091
203 XNP 0.427536 0.888889
204 GSU 0.427419 0.755556
205 NAJ PYZ 0.426573 0.843373
206 5N5 0.425743 0.789474
207 6AD 0.423729 0.831325
208 F2N 0.423313 0.872093
209 EP4 0.423077 0.728395
210 A U 0.422222 0.910256
211 YSA 0.421875 0.775281
212 A4D 0.421569 0.766234
213 Z5A 0.42069 0.837209
214 3DH 0.420561 0.725
215 FAY 0.420382 0.901235
216 A2P 0.419643 0.868421
217 A3P 0.419643 0.881579
218 DTA 0.419048 0.759494
219 RFL 0.417722 0.858824
220 5X8 0.417391 0.7375
221 3AT 0.415254 0.883117
222 DTP 0.415254 0.848101
223 MTA 0.415094 0.725
224 FA9 0.412121 0.879518
225 PPS 0.411765 0.8
226 7D5 0.411215 0.8
227 P5F 0.411043 0.882353
228 S4M 0.410714 0.666667
229 6RE 0.409091 0.714286
230 AV2 0.408333 0.835443
231 M2T 0.40566 0.690476
232 DCA 0.405594 0.818182
233 SFG 0.405172 0.725
234 DAT 0.405172 0.848101
235 AMP NAD 0.40411 0.873418
236 3AM 0.40367 0.844156
237 IMO 0.401786 0.844156
238 J7C 0.401786 0.722892
239 NAD BBN 0.401274 0.835294
240 0T1 0.4 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L2M; Ligand: 6ZY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5l2m.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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