Receptor
PDB id Resolution Class Description Source Keywords
3CY2 2.01 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A BETA CARBOL IGAND II HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE
Ref.: 7,8-DICHLORO-1-OXO-BETA-CARBOLINES AS A VERSATILE S FOR THE DEVELOPMENT OF POTENT AND SELECTIVE KINASE INHIBITORS WITH UNUSUAL BINDING MODES J.MED.CHEM. V. 55 403 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:401;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:551;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MB9 A:501;
Valid;
none;
ic50 = 60 nM
328.796 C17 H17 Cl N4 O Cn1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CY2 2.01 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A BETA CARBOL IGAND II HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE
Ref.: 7,8-DICHLORO-1-OXO-BETA-CARBOLINES AS A VERSATILE S FOR THE DEVELOPMENT OF POTENT AND SELECTIVE KINASE INHIBITORS WITH UNUSUAL BINDING MODES J.MED.CHEM. V. 55 403 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 1.5 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 1.5 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 1.5 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MB9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MB9 1 1
2 7CP 0.428571 0.876923
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CY2; Ligand: MB9; Similar sites found: 282
This union binding pocket(no: 1) in the query (biounit: 3cy2.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CYI ATP 0.000009125 0.50428 1.91083
2 2V58 LZJ 0.005828 0.423 1.91083
3 2IF8 ADP 0.00008084 0.41977 1.91083
4 3X01 AMP 0.00007795 0.53967 2.2293
5 3UDZ ADP 0.00001261 0.4904 2.2293
6 3ORQ ADP 0.001212 0.42001 2.2293
7 3TY5 ADP 0.0003927 0.41659 2.2293
8 3TY5 ATP 0.0002867 0.41471 2.2293
9 1PK8 ATP 0.0002082 0.4465 2.36967
10 4ZGP ADP 0.0005507 0.41792 2.38908
11 2VPQ ANP 0.001238 0.42705 2.54777
12 2YW2 ATP 0.002161 0.4241 2.54777
13 1I7L ATP 0.0001761 0.46388 2.589
14 3TM0 ANP 0.000176 0.41669 2.6616
15 3TM0 B31 0.000191 0.41103 2.6616
16 2AQX ATP 0.001936 0.42253 2.76817
17 2PUL ACP 0.000007439 0.48496 2.86624
18 1EHI ADP 0.001267 0.43799 2.86624
19 5DZT AMP 0.00007029 0.40693 2.86624
20 1IOW PHY 0.003292 0.42419 2.94118
21 1IOW ADP 0.003292 0.42419 2.94118
22 2PYW ADP 0.000002815 0.52325 3.18471
23 1ZP9 ATP 0.000002429 0.57791 3.48837
24 1ZTH ADP 0.0000009403 0.49205 3.48837
25 1HFU NAG NDG 0.002867 0.42656 3.50318
26 3VOT ADP 0.0001698 0.42482 3.50318
27 2QK4 ATP 0.0002219 0.40939 3.53982
28 4B1L FRU 0.01031 0.4299 3.63636
29 4OCJ NDG 0.00001613 0.52847 3.82166
30 3KAL ADP 0.001802 0.43419 3.82166
31 2VQD AP2 0.002033 0.42524 3.82166
32 3ETH ATP 0.001897 0.41548 3.82166
33 3AB4 THR 0.01505 0.40836 3.93258
34 4OCV ANP 0.00001344 0.52424 4.14013
35 5NCY 8TK 0.00001081 0.46925 4.14013
36 5C1P ADP 0.001438 0.41155 4.24837
37 5C1P DAL DAL 0.00526 0.40446 4.24837
38 3VPC ADP 0.0002565 0.45934 4.25532
39 3PN1 IVH 0.0003727 0.40044 4.4586
40 5IGI ZIT 0.001825 0.43893 4.65116
41 5IGI GMP 0.001713 0.43893 4.65116
42 3HAV ATP 0.00002757 0.41943 4.68227
43 3SJK LYS PRO VAL LEU ARG THR ALA 0.02151 0.41186 4.73684
44 4GYI ADP 0.00001016 0.5561 4.77707
45 1CKM GTP 0.004805 0.4375 4.77707
46 4ZS4 ATP 0.000202 0.47284 4.88599
47 5IH1 GDP 0.004057 0.43457 4.96689
48 5IH1 6BQ 0.004658 0.43186 4.96689
49 1IA9 ANP 0.00009748 0.48665 5
50 4PU5 ANP 0.00006412 0.4799 5.09554
51 4R78 AMP 0.000001161 0.61909 5.17799
52 3VPB ADP 0.00005867 0.48565 5.35714
53 5MW8 ATP 0.00002857 0.49433 5.41401
54 2Q7D ANP 0.0007312 0.44184 5.41401
55 5VZ0 ADP 0.0002391 0.43271 5.41401
56 3PDT ADP 0.0003446 0.4221 5.45455
57 1TQP ATP 0.00001706 0.49526 5.67376
58 5C4L 4XR 0.00001907 0.51559 5.73248
59 5C4L SIS 0.0002181 0.47053 5.73248
60 4O4F ATP 0.0007347 0.44003 6.04839
61 4O4F IHP 0.000808 0.44003 6.04839
62 4LH7 1X8 0.000178 0.51911 6.05096
63 1M0W ANP 0.0003779 0.41951 6.05096
64 3EXS 5RP 0.0128 0.40785 6.33484
65 4U98 ACP 0.0002592 0.47794 6.36943
66 4WW7 AMP 0.00000119 0.54354 6.51341
67 3DNT ATP 0.0001952 0.46203 6.6879
68 5MY8 RXZ 0.000001712 0.54945 7.00637
69 3I0O ADP 0.0001038 0.51431 7.00637
70 3W0O HY0 0.00002369 0.45433 7.00637
71 3W0O ADP 0.00002369 0.45433 7.00637
72 4UWH JXM 0.00007292 0.44454 7.00637
73 1OW4 2AN 0.01805 0.40446 7.75194
74 5TT6 ATP 0.00113 0.43233 7.86802
75 1T36 ADP 0.005617 0.40628 7.96178
76 4FE2 ADP 0.01841 0.40026 8.23529
77 2CFM AMP 0.0001247 0.51041 8.28025
78 5DXT 5H5 0.0004317 0.43282 8.28025
79 5FI4 5XV 0.001686 0.42331 8.28025
80 4DFU QUE 0.0003074 0.50417 8.59873
81 3WVR AMP 0.0001481 0.4355 8.59873
82 2OVD DAO 0.03296 0.40072 9.34066
83 3KA2 2NC 0.01084 0.41606 9.35961
84 4Q5H ANP 0.000004582 0.5022 9.77011
85 5GZ9 ANP 0.0000006168 0.56279 9.83607
86 4OAV ACP 0.000000101 0.63348 9.87261
87 2BKK ADP 0.00001263 0.46272 10.0592
88 2G50 PYR 0.01167 0.42464 10.1911
89 4AZW ATP 0.00002578 0.48492 10.6157
90 5SXS NIZ 0.02713 0.40214 11.1465
91 4ANW O92 0.000009289 0.45977 11.465
92 3TDV GDP 0.00000178 0.56943 12.4183
93 3H9R TAK 0.00007826 0.42511 13.0573
94 5CKW ANP 0.0000009978 0.4923 13.3758
95 1VJY 460 0.00000003008 0.63713 13.5314
96 4O1P ANP 0.0000002917 0.54548 15.6051
97 4AZT LY2 0.001222 0.46187 15.9236
98 5W2I ADP 0.0005226 0.44435 18.677
99 5W2I I3P 0.0005226 0.44435 18.677
100 3KMW ATP 0.0003276 0.43038 18.8192
101 5K2M ADP 0.0001999 0.4616 18.8679
102 4BKJ STI 0.00009896 0.47622 19.4268
103 1W2D ADP 0.000594 0.47722 20
104 1W2D 4IP 0.001243 0.41148 20
105 5USZ SKE 0.000002937 0.54411 20.0692
106 4WOV 3SM 0.00004938 0.52329 20.7006
107 4Y85 499 0.000005672 0.4927 20.7006
108 5C03 AGS 0.00001631 0.48005 20.7006
109 5VC5 96M 0.0000003475 0.58303 21.1073
110 4YZC STU 0.00000004193 0.63923 21.6561
111 4AT3 LTI 0.00001919 0.45965 21.7391
112 1Y57 MPZ 0.0000006684 0.56136 22.293
113 2H8H H8H 0.0000005919 0.53436 22.293
114 2X2M X2M 0.0000003863 0.5639 22.6115
115 3GQI ACP 0.0000003155 0.60297 22.9299
116 4K33 ACP 0.000000602 0.54119 22.9299
117 3RI1 3RH 0.00000008651 0.60591 23.0032
118 5UR1 YY9 0.000001369 0.58147 23.4727
119 2XVD AS6 0.000006166 0.53262 23.5099
120 3LXN MI1 0.000000337 0.587 23.8854
121 3G5D 1N1 0.0000002174 0.63248 24.4755
122 4IX4 ADP 0.000000217 0.56622 24.5223
123 4E1Z 0MX 0.000003834 0.53018 24.7423
124 4GJ3 0XP 0.0000001143 0.61021 24.8344
125 5IQD GNP 0.000006423 0.54432 24.918
126 5IQD RIO 0.000006981 0.54432 24.918
127 4YMJ 4EJ 0.0000001105 0.69024 25
128 3SLS ANP 0.000004054 0.52396 25.3289
129 4ASE AV9 0.000009235 0.52323 25.7962
130 4AG8 AXI 0.000004379 0.44908 25.7962
131 4XH0 ADP 0.000003315 0.60964 26.1146
132 4IDT T28 0.00000004264 0.56622 26.1146
133 3ALN ANP 0.000005543 0.51256 26.4331
134 5CEO 50D 0.00007381 0.45559 26.6667
135 5T8O 76Z 0.0000001674 0.6 26.7516
136 3VHE 42Q 0.000009623 0.46963 26.7516
137 2CSN CKI 0.00008783 0.51568 26.936
138 3VRY B43 0.00003735 0.47446 27.0701
139 5HX8 66P 0.000000832 0.5299 28.1457
140 2F57 23D 0.00001052 0.54821 28.3439
141 5I35 ANP 0.000000524 0.52634 28.5714
142 4XYM A12 0.002807 0.4009 28.5714
143 5AWM ANP 0.000001088 0.49914 29.6178
144 4AUA 4AU 0.0000004302 0.53746 29.9674
145 3KRR DQX 0.0000008302 0.61389 30.5085
146 5LI1 ANP 0.00000001346 0.62224 30.5732
147 5LI9 ACP 0.000001708 0.56338 30.5732
148 3GC0 AMP 0.000001678 0.49517 30.5732
149 4DC2 ADE 0.0000001466 0.46422 30.5732
150 4H3Q ANP 0.000000102 0.59491 30.8917
151 4H3P ANP 0.00000004808 0.5747 30.8917
152 5BYZ 4WE 0.000001939 0.55785 30.8917
153 4WHZ 3NL 0.000008066 0.554 30.8917
154 3PTG 932 0.00000000408 0.54893 30.8917
155 3TTI KBI 0.0000003267 0.53796 30.8917
156 5BVE 4VG 0.00000008197 0.65806 31.2102
157 2WU6 DKI 0.000000005758 0.64622 31.2102
158 1BYG STU 0.0000002876 0.52912 31.295
159 2HK5 1BM 0.000001582 0.53236 31.4815
160 3UIM ANP 0.000000449 0.59613 31.5287
161 4YLL 4E3 0.0000001045 0.59448 31.5287
162 3PVW QRX 0.0000009524 0.52691 31.5287
163 5UKL SIX 0.00002312 0.50649 31.5287
164 5HQ0 LZ9 0.00000002869 0.60169 31.7881
165 2B9I ADP 0.00000005971 0.63523 31.8471
166 4FL3 ANP 0.0000000717 0.59344 31.8471
167 2B9H ADP 0.00000003982 0.59011 31.8471
168 4BTK DTQ 0.00000007587 0.56971 31.8471
169 2B9J ADP 0.0000001007 0.55865 31.8471
170 3GC8 B45 0.000002052 0.54725 31.8471
171 1CM8 ANP 0.0000008663 0.52411 31.8471
172 2B9F ADP 0.0000001066 0.56623 32.1656
173 5LXT ACP 0.0004596 0.44474 32.1678
174 4QTB 38Z 0.00000002478 0.6337 32.4841
175 5X8I SQZ 0.000000001396 0.63125 32.4841
176 5LPZ ADP 0.000000008956 0.603 32.4841
177 5EKO N17 0.0001868 0.46081 32.4841
178 5HCY 60D 0.0000009104 0.5908 32.8025
179 4NST ADP 0.0000001174 0.56028 32.8025
180 4CRL C1I 0.0000001196 0.61359 33.121
181 5EOB 5QQ 0.00002388 0.53847 33.121
182 3C1X CKK 0.0001305 0.47164 33.121
183 1OUK 084 0.000007617 0.59348 33.758
184 5JFS 6K0 0.0000005449 0.59596 33.7662
185 4AU8 Z3R 0.000001104 0.49397 33.7838
186 5EFQ ADP 0.00000005511 0.57164 34.0764
187 2OO8 RAJ 0.0004594 0.43993 34.0764
188 3O0G 3O0 0.000000002468 0.61088 34.2466
189 1UNH IXM 0.00000006208 0.5435 34.2466
190 1U5R ATP 0.00000006852 0.63257 34.3949
191 4E93 GUI 0.0000001786 0.51357 34.3949
192 3FC2 IBI 0.0004425 0.49003 34.3949
193 5TA6 79D 0.0000103 0.48267 34.3949
194 5LPB ADP 0.0000001401 0.52282 34.4595
195 4CLI 5P8 0.0000004582 0.60402 35.0318
196 3LXK MI1 0.000001376 0.55794 35.0318
197 1V0O INR 0.00000003757 0.63579 35.0694
198 5JKG 6LF 0.000003912 0.55528 35.7143
199 3PP0 03Q 0.000009791 0.49018 35.7143
200 2IO8 ADP 0.001196 0.42198 35.7143
201 3JQB DX6 0.01772 0.41324 35.7143
202 2BPM 529 0.000000001966 0.47937 35.9223
203 5U6C 7YS 0.000000433 0.56251 35.9873
204 3SRV S19 0.000000002803 0.60693 36.1011
205 4CFU 2WC 0.000000002877 0.71447 36.3036
206 4LOO SB4 0.00009382 0.4516 36.3057
207 5HES 032 0.000002568 0.53094 36.4821
208 4BCQ TJF 0.000000007834 0.56033 36.5448
209 4BCM T7Z 0.000000358 0.48156 36.5448
210 3BU5 ATP 0.00000002476 0.58427 36.6013
211 2PVF ACP 0.00000005534 0.64539 36.6242
212 4F4P 0SB 0.0000004136 0.62337 36.63
213 4BCN T9N 0.000000001115 0.74523 36.6667
214 3EKK GS2 0.0000006532 0.47325 36.8078
215 3TXO 07U 0.000000001107 0.61369 36.9427
216 5LMK 6ZK 0.000003743 0.49042 37.037
217 2XMY CDK 0.000001256 0.60661 37.2483
218 1PHK ATP 0.0000000238 0.59413 37.2483
219 5NKB 8ZT 0.0000006783 0.45065 37.2549
220 5JGA 6KC 0.0000003363 0.59231 37.2611
221 4Y93 746 0.0000281 0.49894 37.2611
222 3NW7 LGV 0.0000222 0.53186 37.4593
223 1OPK P16 0.00001217 0.45761 37.5796
224 5DBX ANP 0.00002422 0.45143 37.5796
225 4UX9 ANP 0.00000005009 0.62242 37.8981
226 4IZY 1J2 0.000001345 0.56128 37.8981
227 3PLS ANP 0.0000003022 0.53806 37.9195
228 1K3A ACP 0.00000223 0.48818 38.1271
229 2V7O DRN 0.0000000002223 0.58753 38.2166
230 4P5Z Q7M 0.000003625 0.55673 38.2166
231 3KRL KRL 0.000004352 0.53357 38.2166
232 4U0I 0LI 0.00008881 0.48714 38.4127
233 3E7O 35F 0.000002313 0.5565 38.535
234 2WEL K88 0.00000524 0.43646 38.8535
235 5MJA 7O3 0.000005556 0.48232 39.0164
236 1XJD STU 0.0000000006827 0.71183 39.172
237 5UOX 8GY 0.00000006316 0.59526 39.4834
238 3IGO ANP 0.0000008315 0.5637 39.8089
239 2Y6O 1N1 0.000009551 0.50783 39.8625
240 4KBA 1QM 0.000001852 0.50856 39.8792
241 1U59 STU 0.000000002507 0.69668 40.0697
242 2GU8 796 0.00000000381 0.71248 40.1274
243 3F7Z 34O 0.0000000003861 0.65295 40.1274
244 3ZRM ZRM 0.000000007561 0.60414 40.1274
245 5N87 N66 0.0000006039 0.58713 40.2556
246 4I6H 1C8 0.0001027 0.45226 40.2597
247 2JLD AG1 0.0000000008831 0.70511 40.4459
248 3HMO STU 0.0000001205 0.54894 40.4459
249 4NM5 ADP 0.0008076 0.46621 40.4459
250 2A19 ANP 0.00000006866 0.66992 40.493
251 2VN9 GVD 0.000000125 0.50807 40.5316
252 4EWH T77 0.0000001624 0.54599 40.7273
253 4WB6 ATP 0.000000003044 0.66663 40.7643
254 4WNK 453 0.00000006469 0.61846 40.7643
255 4WB7 ATP 0.00000001108 0.52607 40.7643
256 1ZY5 ANP 0.000002 0.50336 40.9241
257 2VZ6 FEF 0.000001594 0.59451 41.2141
258 5H2U 1N1 0.0001194 0.44813 41.573
259 4OTH DRN 0.000000005028 0.63891 41.7197
260 4FG8 ATP 0.0000004448 0.55504 41.7197
261 5DA3 58V 0.00001019 0.56364 41.8868
262 4L9I 8PR 0.0001231 0.44613 42.0382
263 5TO8 7FM 0.0000007081 0.58933 42.5532
264 4QMN DB8 0.0000001727 0.61065 42.8571
265 3E8N ATP 0.000002892 0.42689 42.8571
266 3E8N VRA 0.000002892 0.42689 42.8571
267 3SXS PP2 0.0000326 0.48016 42.9104
268 4CSV STI 0.00002911 0.494 43.2727
269 4XLI 1N1 0.000001043 0.51455 43.2836
270 1RE8 BD2 0.00000001404 0.6745 43.3121
271 3IDB ANP 0.000000001744 0.66754 43.3121
272 2QCS ANP 0.000000003333 0.66499 43.3121
273 3FHI ANP 0.000000004669 0.65887 43.3121
274 2OFV 242 0.000004126 0.55101 43.3213
275 2WEI VGG 0.00002483 0.45759 43.554
276 4TWP AXI 0.0000003675 0.60979 43.9114
277 5FBN 5WF 0.00001583 0.52414 43.9114
278 4BHN BH9 0.00000005756 0.58837 43.949
279 2ZV2 609 0.00000007258 0.66874 43.9597
280 4D2S DYK 0.000001004 0.50159 44.7183
281 3HZT J60 0.0000001191 0.65821 45.2229
282 3SXF BK5 0.000002137 0.56163 45.8599
283 5LXC 7AA 0.0000000006381 0.61766 50
284 3GNI ATP 0.000005565 0.51104 50
285 5KO1 6UY 0.000007458 0.48767 50
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