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Receptor
PDB id Resolution Class Description Source Keywords
3QKD 2.02 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF BCL-XL IN COMPLEX WITH A QUINAZOLINE SU INHIBITOR HOMO SAPIENS BCL-2 FAMILY FOLD APOPTOSIS-INHIBITOR COMPLEX
Ref.: QUINAZOLINE SULFONAMIDES AS DUAL BINDERS OF THE PRO B-CELL LYMPHOMA 2 AND B-CELL LYMPHOMA EXTRA LONG WI PROAPOPTOTIC CELL-BASED ACTIVITY. J.MED.CHEM. V. 54 1914 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:219;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:247;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HI0 A:218;
B:218;
Valid;
Valid;
none;
none;
ic50 = 3 nM
837.452 C43 H45 Cl N8 O4 S2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QKD 2.02 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF BCL-XL IN COMPLEX WITH A QUINAZOLINE SU INHIBITOR HOMO SAPIENS BCL-2 FAMILY FOLD APOPTOSIS-INHIBITOR COMPLEX
Ref.: QUINAZOLINE SULFONAMIDES AS DUAL BINDERS OF THE PRO B-CELL LYMPHOMA 2 AND B-CELL LYMPHOMA EXTRA LONG WI PROAPOPTOTIC CELL-BASED ACTIVITY. J.MED.CHEM. V. 54 1914 2011
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 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@....
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: HI0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HI0 1 1
2 1E9 0.716216 0.925532
3 N3C 0.675676 0.903226
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QKD; Ligand: HI0; Similar sites found with APoc: 252
This union binding pocket(no: 1) in the query (biounit: 3qkd.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1MID LAP None
3 4YDX TCE None
4 4V1F BQ1 None
5 5Y02 HBX None
6 5CLO NS8 None
7 4OAS 2SW None
8 1BWO LPC None
9 5FH7 5XL None
10 4LWU 20U None
11 5MT9 SRO None
12 6BJO DUY None
13 4F4S EFO None
14 4OGN 2U5 None
15 6CS9 PIO None
16 4HBM 0Y7 None
17 1ZEI CRS None
18 4NTO 1PW 1.10497
19 5EE7 5MV 1.10497
20 3E3U NVC 1.10497
21 3KC1 2T6 1.10497
22 4V3I ASP LEU THR ARG PRO 1.65746
23 4RW3 SHV 1.65746
24 1I0B PEL 1.65746
25 4RW3 PLM 1.65746
26 4RW3 TDA 1.65746
27 5W7B MYR 2.12766
28 5TVI MYR 2.17391
29 3IX9 MTX 2.20994
30 5E5U MLI 2.20994
31 5URY PAM 2.20994
32 4PYA 2X3 2.20994
33 5ZKC 3C0 2.3753
34 3OGN 3OG 2.41935
35 2GN2 C5P 2.76243
36 5OLK DTP 2.76243
37 3SQP 3J8 2.76243
38 3KDU NKS 2.76243
39 3G9E RO7 2.76243
40 1J1R ADE 2.76243
41 3T03 3T0 2.76243
42 3SP6 IL2 2.76243
43 2P4Y C03 2.76243
44 3WXL ADP 2.76243
45 3BJC WAN 2.76243
46 2HZL PYR 2.76243
47 1M48 FRG 3.00752
48 2YIV YIV 3.31492
49 1M2Z BOG 3.31492
50 1PCA CIT 3.31492
51 5OSW DIU 3.31492
52 6CS8 F9Y 3.31492
53 3TD3 GLY 3.31492
54 2PEL LAT 3.31492
55 1XMY ROL 3.31492
56 1SJD NPG 3.31492
57 2AK3 AMP 3.31492
58 5ZBL AMP 3.31492
59 2BHW NEX 3.31492
60 4ZVV NAD 3.31492
61 3RS8 ALA TRP LEU PHE GLU ALA 3.31492
62 3U40 ADN 3.31492
63 6C0B PAM 3.31492
64 4ZVV GN0 3.31492
65 1NW4 IMH 3.31492
66 3NB0 G6P 3.31492
67 1ZPD CIT 3.31492
68 4I67 G G G RPC 3.44828
69 4LAE NAP 3.59281
70 4LAE 1VM 3.59281
71 4DW4 U5P 3.59281
72 2DRC MTX 3.77358
73 2GWH PCI 3.8674
74 6A0S NDP 3.8674
75 6CB2 OLC 3.8674
76 5IM3 DTP 3.8674
77 6MVU K4V 3.8674
78 4KVL PLM 3.8674
79 3L1N PLM 3.8674
80 6AYI C3G 3.8674
81 2UW1 GVM 3.8674
82 4ZU3 4SD 3.8674
83 1RRC ADP 3.8674
84 2AWN ADP 3.8674
85 5K52 OCD 3.8674
86 3DXW ICC 3.8674
87 1XPJ TLA 3.96825
88 2WOR 2AN 4
89 1UUY PPI 4.19162
90 1JGS SAL 4.34783
91 2ALG DAO 4.34783
92 3TL1 JRO 4.40252
93 5V4R MGT 4.41989
94 6BMS POV 4.41989
95 1UCD U5P 4.41989
96 4TV1 36M 4.41989
97 1Q19 SSC 4.41989
98 4O08 PO6 4.41989
99 4WGF HX2 4.41989
100 5WL1 D3D 4.41989
101 5WL1 CUY 4.41989
102 2XDQ MGX 4.41989
103 2Q2Y ADP 4.41989
104 2Q2Y MKR 4.41989
105 4PGK Y69 4.41989
106 5LX9 OLB 4.41989
107 1EWF PC1 4.41989
108 2RH1 CLR 4.41989
109 1U72 NDP 4.41989
110 1U72 MTX 4.41989
111 4MG9 27K 4.41989
112 1Q7E MET 4.41989
113 4MRP GSH 4.41989
114 6BMS PLM 4.41989
115 3RV5 DXC 4.49438
116 4RYV ZEA 4.51613
117 1XZ3 ICF 4.5977
118 4ZGM 32M 4.91803
119 1ZED PNP 4.95868
120 3X01 AMP 4.97238
121 5AZC PGT 4.97238
122 4DDY DN6 4.97238
123 5NM7 GLY 4.97238
124 3B9Z CO2 4.97238
125 5OCA 9QZ 4.97238
126 1IYB 5GP 4.97238
127 6BVL EBY 4.97238
128 6BVJ EAS 4.97238
129 1TV5 N8E 4.97238
130 6BVI EC4 4.97238
131 2O1V ADP 4.97238
132 6BWL UDP 4.97238
133 1T0S BML 4.97238
134 2Q8G AZX 4.97238
135 3RWP ABQ 4.97238
136 4DE3 DN8 4.97238
137 2WH8 II2 4.97238
138 3I6B KDO 5
139 2HHP FLC 5.09434
140 2BO4 FLC 5.52486
141 4LY9 S6P 5.52486
142 4LY9 1YY 5.52486
143 6AP6 TLF 5.52486
144 1XX4 BAM 5.52486
145 2WPX ACO 5.52486
146 1WOG 16D 5.52486
147 3TTY GLA 5.52486
148 1M7G AV2 5.52486
149 5X3R 7Y3 5.52486
150 3G58 988 5.52486
151 5CHR 4NC 5.83942
152 1R6N 434 6.07735
153 4IA6 EIC 6.07735
154 2JHP GUN 6.07735
155 4OKS 2T9 6.07735
156 5B0I BOG 6.07735
157 5CQG 55C 6.07735
158 1VHW ADN 6.07735
159 3F8C HT1 6.34921
160 3CYI ATP 6.36364
161 5C1M OLC 6.4
162 5C1M CLR 6.4
163 1J78 OLA 6.62983
164 4Q0A 4OA 6.62983
165 3W54 RNB 6.62983
166 4EIL FOL 6.62983
167 4I90 CHT 6.62983
168 3B6C SDN 6.62983
169 5TVF PUT 6.62983
170 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 6.62983
171 3GDN MXN 6.62983
172 5LWY OLB 6.72269
173 2GBB CIT 7.05128
174 1XVB BHL 7.05882
175 5C9J DAO 7.18232
176 6GN6 MAL 7.18232
177 5IJJ I6P 7.18232
178 1T9D P25 7.18232
179 1T9D FAD 7.18232
180 1T9D PYD 7.18232
181 1T9D 1MM 7.18232
182 6CGN DA 7.18232
183 4URG C2E 7.18563
184 5CX6 CDP 7.73481
185 5UC1 486 7.73481
186 3RLF MAL 7.73481
187 2OFW ADX 7.73481
188 4OB6 S2T 7.73481
189 3KPE TM3 7.84314
190 3RET PYR 7.92079
191 3RET SAL 7.92079
192 3W5N RAM 8.28729
193 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 8.28729
194 4TR9 ASP TRP ASN 8.28729
195 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.83978
196 1WTC ACP 8.83978
197 2VWA PTY 8.91089
198 5LXT 7AK 9.09091
199 5LXT GDP 9.09091
200 5VRH OLB 9.39227
201 3NRR D16 9.39227
202 1PFK ADP 9.6875
203 1NF8 BOG 9.94475
204 4UCC ZKW 10.3004
205 2BCG GER 10.4972
206 1E4I NFG 10.4972
207 4OKD GLC GLC GLC 10.4972
208 4YSX E23 10.4972
209 5LXB 7A9 10.4972
210 2OG2 MLI 10.4972
211 5K53 STE 11.0497
212 2V7Q ADP 11.0497
213 3N7S 3N7 11.4583
214 3E70 GDP 11.6022
215 3KP6 SAL 11.9205
216 5KOR GDP 12.1547
217 5NTP 98E 12.1547
218 4OGQ 7PH 12.7072
219 4OGQ 1O2 12.7072
220 4OGQ UMQ 12.7072
221 4RC8 STE 12.7072
222 2Y69 CHD 12.7907
223 5UGW GSH 13.1429
224 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 13.2597
225 6BR8 6OU 13.8122
226 4G86 BNT 13.8122
227 6BR9 6OU 13.8122
228 6BR8 PGV 13.8122
229 3QUZ QUV 14.1414
230 4RLT FSE 14.2857
231 1GXU 2HP 14.2857
232 1IT7 GUN 14.3646
233 4F97 GDP 15.4696
234 3O01 DXC 16.0221
235 5W97 CHD 16.4706
236 5Z84 CHD 16.4706
237 5ZCO CHD 16.4706
238 4YV5 SVR 17.2131
239 5M36 9SZ 18.232
240 5M37 9SZ 18.232
241 5EXA 5SO 18.232
242 5CC2 CKA 19.337
243 4JMU 1ML 19.6429
244 5LB3 ADP 19.8895
245 1S8G DAO 20.6612
246 3TDC 0EU 23.2044
247 5MWE TCE 24.2857
248 1LNX URI 27.1605
249 5LOF 70R 28.1768
250 3KO0 TFP 29.703
251 2VOH CIT 34.3949
252 5IF4 6AK 35.8491
Pocket No.: 2; Query (leader) PDB : 3QKD; Ligand: HI0; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 3qkd.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3AQT RCO None
2 1RV1 IMZ None
3 4WG0 CHD None
4 1HBK MYR 1.1236
5 5XJ7 87O 1.65746
6 3KV8 FAH 2.15827
7 5TVI O8N 2.17391
8 3KYQ DPV 2.20994
9 3HP9 CF1 2.76243
10 1RJW ETF 2.76243
11 1OYF MHN 3.30579
12 1C9K 5GP 3.33333
13 5OCQ CIT 3.8674
14 4OHU NAD 3.8674
15 4OHU 2TK 3.8674
16 2WPB ZZI 3.8674
17 3WFD AXO 3.87097
18 5AAV GW5 4.41989
19 2Z7I 742 4.41989
20 1KNM LAT 4.61538
21 5O22 C3R 4.97238
22 1U26 IHS 5.52486
23 3ZPG 5GP 5.52486
24 5EVY SAL 5.52486
25 5AJU RP5 5.52486
26 5KD8 TNR 6.62983
27 3WYJ H78 7.18232
28 2XCM ADP 10.8696
29 5WHU SIA GAL GLC 11.0497
30 3TW1 AHN 11.0497
31 4XCP PLM 11.1765
32 5V3Y 5V8 11.6022
33 1TO9 HMH 11.6022
34 3H0A D30 12.1547
35 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 14
36 3RUG DB6 14.1414
37 3G08 FEE 14.1414
38 1GHQ NDG 14.3646
39 5FPN KYD 19.8895
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