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Receptor
PDB id Resolution Class Description Source Keywords
3ZLR 2.03 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BCL-XL IN COMPLEX WITH INHIBITOR (WEHI- HOMO SAPIENS APOPTOSIS INHIBITOR
Ref.: STRUCTURE-GUIDED DESIGN OF A SELECTIVE BCL-XL INHIB NAT.CHEM.BIOL. V. 9 390 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
X0B A:1198;
B:1204;
Valid;
Valid;
none;
none;
Kd = 0.6 nM
583.724 C31 H29 N5 O3 S2 c1ccc...
SO4 A:1201;
B:1205;
B:1206;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:1200;
A:1199;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZLR 2.03 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BCL-XL IN COMPLEX WITH INHIBITOR (WEHI- HOMO SAPIENS APOPTOSIS INHIBITOR
Ref.: STRUCTURE-GUIDED DESIGN OF A SELECTIVE BCL-XL INHIB NAT.CHEM.BIOL. V. 9 390 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
2 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
3 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
4 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
2 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
3 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
4 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
5 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
6 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
7 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
8 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
9 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
10 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
11 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
12 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
13 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
14 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
15 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
16 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
17 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
18 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
19 6GL8 Ki = 0.0000000017 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
2 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
3 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
4 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
5 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
6 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
7 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
8 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
9 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
10 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
11 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
12 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
13 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
14 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
15 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
16 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
17 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
18 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
19 6GL8 Ki = 0.0000000017 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X0B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 X0B 1 1
2 H0Y 0.540984 0.791045
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZLR; Ligand: X0B; Similar sites found with APoc: 268
This union binding pocket(no: 1) in the query (biounit: 3zlr.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4V1F BQ1 None
3 4OAS 2SW None
4 1DKU AP2 None
5 4LWU 20U None
6 1UO5 PIH None
7 1UO4 PIH None
8 4F4S EFO None
9 4HBM 0Y7 None
10 3G4Q MCH None
11 4HE2 AMP None
12 4WT2 3UD None
13 1U9L ASN ARG PRO ILE LEU SER LEU None
14 4UA3 COA None
15 2QQC AG2 None
16 1N13 AG2 None
17 3GUZ PAF None
18 3OGN 3OG None
19 1ZEI CRS None
20 2OFW ADX None
21 4O4Z N2O None
22 1FK5 OLA None
23 4KXQ APR None
24 1HBK MYR 1.1236
25 1TIQ COA 1.26582
26 1J78 OLA 1.26582
27 5X80 SAL 1.26582
28 1GHE ACO 1.26582
29 4OFG PCG 1.38889
30 2CHT TSA 1.5748
31 2HHP FLC 1.89873
32 1I0B PEL 1.89873
33 3E70 GDP 1.89873
34 5EE7 5MV 1.89873
35 5XJ7 87O 1.89873
36 5X3R 7Y3 1.89873
37 2CB8 MYA 2.29885
38 5K52 OCD 2.53165
39 2EFX NFA 2.53165
40 3IX9 MTX 2.53165
41 1DCP HBI 2.88462
42 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.16456
43 2HFP NSI 3.16456
44 3HP9 CF1 3.16456
45 3SP6 IL2 3.16456
46 3M2W L8I 3.16456
47 6BVM EBV 3.16456
48 4FGC PQ0 3.16456
49 2YRX AMP 3.16456
50 5W7B MYR 3.16456
51 1KZL CRM 3.16456
52 4ARE FLC 3.16456
53 4UBS DIF 3.16456
54 2NPA MMB 3.16456
55 2V7O DRN 3.16456
56 3ET1 ET1 3.16456
57 1GXO ADA ADA ADA 3.16456
58 3B1M KRC 3.16456
59 1UAS GLA 3.16456
60 2FT0 ACO 3.16456
61 4URX HXY 3.16456
62 6C1R EFD 3.16456
63 5TWO 7MV 3.16456
64 5KOR GDP 3.16456
65 4G17 0VN 3.16456
66 2P4Y C03 3.16456
67 6BVK EAV 3.16456
68 3KDU NKS 3.16456
69 5TV6 PML 3.16456
70 4I67 G G G RPC 3.44828
71 1M2Z BOG 3.79747
72 2X1L MET 3.79747
73 6CS8 F9Y 3.79747
74 1ZPD CIT 3.79747
75 2BHW NEX 3.79747
76 4NB5 2JT 3.79747
77 1SJD NPG 3.79747
78 1NHZ 486 3.79747
79 5G57 6M5 3.79747
80 1B74 DGN 3.79747
81 2VN9 GVD 3.79747
82 2YIV YIV 3.79747
83 1XMY ROL 3.79747
84 4WGF HX2 3.79747
85 5O22 C3R 3.79747
86 1W2D ADP 3.79747
87 6G33 5ID 3.79747
88 5H5O PCG 3.87597
89 3KP6 SAL 3.97351
90 1JGS SAL 4.34783
91 2GWH PCI 4.43038
92 1ZED PNP 4.43038
93 4WQ2 3SU 4.43038
94 3FSY SCA 4.43038
95 4OAR 2S0 4.43038
96 5M37 9SZ 4.43038
97 2IF8 ADP 4.43038
98 2OCI TYC 4.43038
99 6MVU K4V 4.43038
100 1TMX HGX 4.43038
101 1TMX BEZ 4.43038
102 2PYY GLU 4.43038
103 3I0O ADP 4.43038
104 3K5I ADP 4.43038
105 3KN5 ANP 4.43038
106 4D86 ADP 4.43038
107 1H70 CIR 4.43038
108 1SR7 MOF 4.43038
109 4TTQ ATP 4.43038
110 2PX6 DH9 4.74684
111 4ZGM 32M 4.91803
112 6BMS POV 5.06329
113 4TV1 36M 5.06329
114 2RH1 CLR 5.06329
115 5AAV GW5 5.06329
116 2BJ4 OHT 5.06329
117 3EE4 MYR 5.06329
118 5CDH TLA 5.06329
119 2CYC TYR 5.06329
120 2BMB PMM 5.06329
121 4NKW PLO 5.06329
122 4O08 PO6 5.06329
123 5ZBR ANP 5.06329
124 4ZUL UN1 5.06329
125 3GON ANP 5.06329
126 4NV0 MG7 5.06329
127 1RJW ETF 5.06329
128 4U98 ACP 5.06329
129 4K91 SIN 5.06329
130 1SQ5 ADP 5.06329
131 3SHR CMP 5.35117
132 2PRG BRL 5.68182
133 5AZC PGT 5.6962
134 1TV5 N8E 5.6962
135 1UBY DMA 5.6962
136 3X01 AMP 5.6962
137 1DTL BEP 5.6962
138 2WH8 II2 5.6962
139 3I6B KDO 5.6962
140 1T0S BML 5.6962
141 2Z49 AMG 5.6962
142 3D04 SAK 5.6962
143 4DE3 DN8 5.6962
144 5CHR 4NC 5.83942
145 1L6O SER LEU LYS LEU MET THR THR VAL 6.31579
146 1XX4 BAM 6.32911
147 5CX6 CDP 6.32911
148 3BP1 GUN 6.32911
149 6DIO CIT 6.32911
150 2WPX ACO 6.32911
151 5HCN DAO 6.32911
152 4BG4 ARG 6.32911
153 5LX9 OLB 6.32911
154 2OWZ CIT 6.32911
155 2Q8M AMP 6.32911
156 3NB0 G6P 6.32911
157 5OLK DTP 6.32911
158 1M5B BN1 6.32911
159 2GN2 C5P 6.43275
160 1MID LAP 6.59341
161 5LWY OLA 6.72269
162 5LWY OLB 6.72269
163 5XQL C2E 6.96203
164 2WPW ACO 6.96203
165 4OKS 2T9 6.96203
166 3RMK BML 6.96203
167 1GJW GLC 6.96203
168 2WDA L42 6.96203
169 3RKR NAP 6.96203
170 4HY1 19X 6.96203
171 1ID0 ANP 7.23684
172 2JC9 ADN 7.59494
173 4Q0A 4OA 7.59494
174 4URG C2E 7.59494
175 1YQC GLV 7.59494
176 1XVB BHL 7.59494
177 4R57 ACO 7.59494
178 4QC6 30N 7.59494
179 3AKK ADP 7.59494
180 1JR8 FAD 7.69231
181 3KPE TM3 7.84314
182 3RET SAL 7.92079
183 3A06 NDP 8.22785
184 3KC1 2T6 8.22785
185 2FP2 TSA 8.22785
186 3RE4 TO1 8.22785
187 4JGP PYR 8.22785
188 2GBB CIT 8.33333
189 1NBU PH2 8.40336
190 3W54 RNB 8.86076
191 3TDC 0EU 8.86076
192 1TZD ADP 8.86076
193 3RLF MAL 8.86076
194 5UC1 486 8.86076
195 1CM0 COA 8.86076
196 3OKI OKI 8.86076
197 2AF6 BRU 8.86076
198 5HY1 WDL 8.86076
199 4NSQ COA 8.86076
200 1NE6 SP1 8.86076
201 1TJY PAV 8.86076
202 5B4B LP5 8.86076
203 3T0W DIW 8.94309
204 2BCG GER 9.49367
205 2ZV2 609 9.49367
206 5U0L 8YP 9.49367
207 3CHT 4NB 9.49367
208 3ROE THM 9.49367
209 1M48 FRG 9.77444
210 1E4I NFG 10.1266
211 4IA6 EIC 10.1266
212 4XPL ACO 10.1266
213 4DOO DAO 10.1266
214 2CNT COA 10.1266
215 5IM3 DTP 10.1266
216 1L0I PSR 10.2564
217 4KU7 PCG 10.4575
218 3SQP 3J8 10.7595
219 4YSX E23 10.7595
220 3QDV NDG 11.1888
221 4EKQ NPO 11.2299
222 1NF8 BOG 11.3924
223 3L1N PLM 11.3924
224 1VJ7 GPX 11.3924
225 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 11.7155
226 4XCP PLM 12.0253
227 5UC4 83S 12.0253
228 5V49 MET 12.0253
229 1LNX URI 12.3457
230 1CZA ADP 12.6582
231 6GZD LCI 12.6582
232 2Y69 CHD 12.7907
233 1UOU CMU 13.2911
234 2PUL ACP 13.9241
235 5IXK 6EW 13.9241
236 1DKF BMS 13.9241
237 1S9D GDP 13.9241
238 3SCM LGN 14.1414
239 2D5X L35 14.1844
240 4OGQ SQD 14.557
241 4OGQ 1O2 14.557
242 4OGQ UMQ 14.557
243 4OGQ 7PH 14.557
244 4RC8 STE 14.557
245 1CX4 CMP 14.557
246 3MBG FAD 15.1079
247 5KJZ PCG 15.3333
248 1S8G DAO 15.7025
249 5OCA 9QZ 15.8228
250 1SQL GUN 16.4384
251 1YXM ADE 16.4557
252 5W97 CHD 16.4706
253 5Z84 CHD 16.4706
254 5ZCO CHD 16.4706
255 5ZCO PEK 16.4706
256 3U5S FAD 16.6667
257 3O55 FAD 16.8
258 2PZI AXX 17.0886
259 5K53 STE 17.7215
260 5NE2 DGL 18.3544
261 1PFK ADP 19.6203
262 5E9W SAH 19.6203
263 5E8J SAH 19.6203
264 2HJ3 FAD 22.4
265 6F3G CJN 22.7848
266 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 25.3165
267 5LOF 70R 31.0127
268 5V3Y 5V8 31.0127
Pocket No.: 2; Query (leader) PDB : 3ZLR; Ligand: X0B; Similar sites found with APoc: 91
This union binding pocket(no: 2) in the query (biounit: 3zlr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5UGW GSH None
2 5IGL BMF None
3 2PEZ DAT None
4 2UZH CDP None
5 1CMC SAM None
6 1N8V BDD None
7 1A8S PPI 1.89873
8 1C1X HFA 2.53165
9 5XLS URA 2.53165
10 1BW9 PPY 2.53165
11 3SLS 77D 2.53165
12 4ELG 52J 2.53165
13 5YSI NCA 2.63158
14 4WUJ FMN 2.72109
15 5CSS G3P 3.16456
16 3FEI CTM 3.16456
17 1K7L 544 3.16456
18 4XDA ADP 3.16456
19 3ET3 ET1 3.16456
20 3ECN IBM 3.79747
21 2YIV NBN 3.79747
22 3U40 ADN 3.79747
23 4AZI OAN 3.79747
24 5KZD RCJ 3.79747
25 6CB2 OLC 4.43038
26 1XZ3 ICF 4.43038
27 6A0S NDP 4.43038
28 3ZJX BOG 4.43038
29 4H4D 10E 4.43038
30 4LZB URA 4.43038
31 5A6N U7E 4.43038
32 1M7G AV2 4.43038
33 3G5N PB2 4.43038
34 4U8P UDP 5.06329
35 1BRW URA 5.06329
36 3ZCB ATP 5.06329
37 5W7M SAH 5.06329
38 6EK3 OUL 5.42986
39 3B9Z CO2 5.6962
40 4DDY DN6 5.6962
41 4DE2 DN3 5.6962
42 2JFN UMA 5.6962
43 4DRJ RAP 6.12245
44 5VRH OLB 6.32911
45 2VAR AMP 6.32911
46 2FDW D3G 6.32911
47 4WH9 3M8 6.32911
48 3F8C HT1 6.34921
49 4CVN ADP 6.56934
50 1R6N 434 6.96203
51 1FBL HTA 6.96203
52 5EY0 GTP 6.96203
53 2OI2 DP6 6.96203
54 4JGX PLM 6.97674
55 4URS C2E 7.59494
56 1XVB 3BR 7.59494
57 3O7W SAM 7.59494
58 3QPB URA 7.59494
59 3WR7 COA 7.59494
60 3RET PYR 7.92079
61 1SBR VIB 8.22785
62 4I90 CHT 8.22785
63 5WP5 SAH 8.22785
64 2XT3 ADP 8.86076
65 1K0E TRP 8.86076
66 3HNC TTP 8.86076
67 4LHD GLY 10.1266
68 5KOD IAC 10.1266
69 5X20 AOT 10.1266
70 3BF8 MLA 10.1266
71 4MUS LY0 10.1266
72 1Z0N BCD 10.4167
73 2PSM BAM 10.7438
74 4YSX EPH 10.7595
75 3WFD AXO 11.3924
76 3N7S 3N7 11.4583
77 1YNS HPO 12.6582
78 4MLN ODV 12.6582
79 4EIL FOL 12.6582
80 3H0A D30 12.6582
81 3EYK EYK 13.2911
82 1OQC FAD 13.6
83 3TTM PUT 13.9241
84 3FAL REA 13.9241
85 4YAC NAI 13.9241
86 1H65 GDP 14.557
87 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 15.1899
88 5ZCO PGV 16.4706
89 2HHJ 3PG 18.9873
90 1T36 ORN 19.6203
91 1DTD GLU 22.9508
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