Receptor
PDB id Resolution Class Description Source Keywords
5MES 2.24 Å NON-ENZYME: OTHER MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 MUS MUSCULUS, HOMO SAPIENS MCL1 FAB MACROCYCLE MCL1-FAB_55_C6HIS IMMUNE SYSTEM
Ref.: STRUCTURE BASED DESIGN OF NON-NATURAL PEPTIDIC MACR MCL-1 INHIBITORS. ACS MED CHEM LETT V. 8 239 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7LT A:401;
Valid;
none;
ic50 = 0.045 uM
782.797 C44 H49 Cl2 N5 O4 CN1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MES 2.24 Å NON-ENZYME: OTHER MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 MUS MUSCULUS, HOMO SAPIENS MCL1 FAB MACROCYCLE MCL1-FAB_55_C6HIS IMMUNE SYSTEM
Ref.: STRUCTURE BASED DESIGN OF NON-NATURAL PEPTIDIC MACR MCL-1 INHIBITORS. ACS MED CHEM LETT V. 8 239 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
2 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
3 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 5DS8 - GLY 5CT GLY ALA n/a n/a
4 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
5 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
6 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
7 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
8 2HVK - TBA C16 H36 N CCCC[N+](C....
9 5DUB - GLY 5GG GLY ALA n/a n/a
10 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
11 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
12 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
14 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
15 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
16 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
17 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
18 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
19 2DWE - TBA C16 H36 N CCCC[N+](C....
20 3PGF - GLC GLC n/a n/a
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7LT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7LT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MES; Ligand: 7LT; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 5mes.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.02228 0.40329 3.2967
2 4GFD 0YB 0.01305 0.40903 3.91304
3 3GN8 DEX 0.01279 0.40451 3.91304
4 3GWT 066 0.01665 0.41327 4.32099
5 3NC9 TR3 0.0149 0.42323 4.42478
6 3KYQ DPV 0.0144 0.40472 4.78261
7 3WCA FPS 0.02174 0.40251 4.86726
8 4MIG G3F 0.01883 0.42662 4.93827
9 5VRH PLM 0.03458 0.40269 4.93827
10 4IJ6 SEP 0.01701 0.40251 5.21327
11 4JD3 PLM 0.03858 0.40638 5.21739
12 4JD3 COA 0.04038 0.40453 5.21739
13 5B4B LP5 0.004454 0.44039 5.30973
14 3G58 988 0.0104 0.40278 5.55556
15 3IA4 MTX 0.00689 0.40692 6.17284
16 3N7S 3N7 0.01531 0.41222 6.25
17 1CZA ADP 0.000865 0.46837 6.63717
18 1CMC SAM 0.0182 0.4063 6.73077
19 2X1L MET 0.003076 0.44249 6.79012
20 4O4Z N2O 0.002978 0.42221 7.79221
21 5K52 OCD 0.003645 0.43223 7.82609
22 4OR7 25U 0.007546 0.40935 7.87879
23 5L7G 6QE 0.01467 0.40501 8.02469
24 2FP2 TSA 0.003363 0.43008 8.43373
25 2JFZ 003 0.04766 0.4107 8.64198
26 4WQ2 3SU 0.007697 0.41119 8.67052
27 3CV2 COA 0.006778 0.42383 8.69565
28 4COL DTP 0.004977 0.41796 8.69565
29 1SR7 MOF 0.01581 0.41439 9.29204
30 4RC8 STE 0.002991 0.43812 9.87654
31 4MRP GSH 0.0122 0.40224 9.87654
32 2ZCQ B65 0.02715 0.41349 10.177
33 3DTU DXC 0.01076 0.41996 10.4348
34 3ET3 ET1 0.005246 0.42288 11.1111
35 3KDU NKS 0.01258 0.42596 12.3894
36 3ET1 ET1 0.007538 0.41356 12.3894
37 3V49 PK0 0.008906 0.41858 12.782
38 4EKQ NPO 0.008678 0.41068 12.963
39 4IGH FMN 0.04229 0.41649 13.5802
40 4IGH 1EA 0.04229 0.41649 13.5802
41 4IGH ORO 0.04229 0.41649 13.5802
42 3SQP 3J8 0.009808 0.4181 14.1975
43 4WZ8 3W7 0.03974 0.40405 14.1975
44 2Y69 CHD 0.01388 0.40678 15
45 3CHT 4NB 0.01187 0.40985 19.7531
46 3CYI ATP 0.01759 0.40197 20
47 2DYR PGV 0.009194 0.43182 21.4286
48 1XVB BHL 0.01016 0.43168 24.0741
49 1M48 FRG 0.002193 0.44535 28.5714
50 3UP3 XCA 0.006804 0.42267 29.0123
51 3QKD HI0 0.007374 0.42255 35.1852
52 2W3L DRO 0.0008565 0.46925 40.9722
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