Receptor
PDB id Resolution Class Description Source Keywords
4IEH 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH A SMALL MOL INHIBITOR TARGETING BCL-2 BH3 DOMAIN INTERACTIONS HOMO SAPIENS PROTEIN-PROTEIN INTERACTION ALPHA HELICAL PRO-APOPTOSIS CC RELEASE CASPASE ACTIVATION BIM BAK BAD PUMA APOPTOSINHIBITOR COMPLEX
Ref.: THE ROLE OF THE ACIDITY OF N-HETEROARYL SULFONAMIDE INHIBITORS OF BCL-2 FAMILY PROTEIN-PROTEIN INTERACT ACS MED CHEM LETT V. 4 186 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1E9 A:201;
Valid;
none;
Kd = 14 nM
874.49 C42 H44 Cl N7 O6 S3 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IEH 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH A SMALL MOL INHIBITOR TARGETING BCL-2 BH3 DOMAIN INTERACTIONS HOMO SAPIENS PROTEIN-PROTEIN INTERACTION ALPHA HELICAL PRO-APOPTOSIS CC RELEASE CASPASE ACTIVATION BIM BAK BAD PUMA APOPTOSINHIBITOR COMPLEX
Ref.: THE ROLE OF THE ACIDITY OF N-HETEROARYL SULFONAMIDE INHIBITORS OF BCL-2 FAMILY PROTEIN-PROTEIN INTERACT ACS MED CHEM LETT V. 4 186 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
2 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
3 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
4 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
5 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
2 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
3 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
4 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
5 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
6 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
7 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
8 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
9 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
10 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
11 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
12 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
13 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
50% Homology Family (18)
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1E9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1E9 1 1
2 HI0 0.716216 0.925532
3 N3C 0.684932 0.876289
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IEH; Ligand: 1E9; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 4ieh.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CHR 4NC 0.004447 0.44922 None
2 4TV1 36M 0.004381 0.44635 None
3 4I67 G G G RPC 0.003749 0.43973 None
4 5MWE TCE 0.006253 0.43834 None
5 1LNX URI 0.009056 0.43397 None
6 1UO5 PIH 0.01285 0.42627 None
7 2VWA PTY 0.01342 0.42412 None
8 4MGA 27L 0.02175 0.41481 None
9 4F4S EFO 0.02442 0.4075 None
10 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01831 0.40569 None
11 3OGN 3OG 0.01092 0.40532 None
12 4MGD 27N 0.01497 0.40247 None
13 2D0N PRO SER ILE ASP ARG SER THR LYS PRO 0.01933 0.40076 None
14 5N8V KZZ 0.02833 0.40006 None
15 1NF8 BOG 0.006965 0.43912 1.77515
16 3G9E RO7 0.002963 0.42299 1.77515
17 3H0A D30 0.002166 0.4204 1.77515
18 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.03214 0.40818 1.77515
19 2Q8H TF4 0.005722 0.44883 2.36686
20 5CX8 RP3 0.02551 0.41578 2.36686
21 5CX8 TG6 0.02103 0.41365 2.36686
22 4NAT ADP 0.03745 0.40489 2.5
23 5IJJ I6P 0.01576 0.42074 2.95858
24 1XMY ROL 0.01387 0.41587 2.95858
25 1S14 NOV 0.02076 0.41119 2.95858
26 1XX4 BAM 0.03432 0.40754 2.95858
27 1XM4 PIL 0.01437 0.407 2.95858
28 3HVJ 705 0.01027 0.40443 2.95858
29 3KO0 TFP 0.002625 0.43968 2.9703
30 3B9Z CO2 0.00335 0.44253 3.09278
31 2HHP FLC 0.0002167 0.49198 3.5503
32 1M2Z BOG 0.003208 0.47728 3.5503
33 1I0B PEL 0.01077 0.44756 3.5503
34 5EZ1 ICB 0.004384 0.44448 3.5503
35 2Z7I 742 0.01676 0.41499 3.5503
36 1E4I NFG 0.0009665 0.41479 3.5503
37 5KOR GDP 0.006693 0.4047 3.5503
38 3G58 988 0.01489 0.41015 4.14201
39 5CX6 CDP 0.02882 0.40649 4.14201
40 5LX9 OLB 0.01297 0.40542 4.14201
41 4XRZ SI6 0.005919 0.4038 4.14201
42 4XCP PLM 0.03273 0.40206 4.14201
43 3CYI ATP 0.0375 0.40009 4.54545
44 1IYB 5GP 0.009639 0.42388 4.73373
45 5EXA 5SO 0.02386 0.40388 4.73373
46 1T0S BML 0.03255 0.40109 4.73373
47 3WFD AXO 0.01617 0.40342 4.79452
48 3TW1 AHN 0.01072 0.42811 5.32544
49 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02529 0.4214 5.32544
50 4URG C2E 0.01863 0.41497 5.32544
51 5K53 STE 0.005215 0.40937 5.32544
52 4DW4 U5P 0.01038 0.40998 5.38922
53 4V3I ASP LEU THR ARG PRO 0.007683 0.43871 5.44747
54 3TL1 JRO 0.01043 0.42678 5.66038
55 3KDU NKS 0.002429 0.44049 5.91716
56 3W54 RNB 0.009333 0.41215 5.91716
57 3B6C SDN 0.02778 0.40457 5.91716
58 2WH8 II2 0.0195 0.40058 5.91716
59 3N7S 3N7 0.005351 0.45333 6.25
60 5V4R MGT 0.0002168 0.54069 6.50888
61 1TV5 N8E 0.002767 0.4567 6.50888
62 5OCA 9QZ 0.01038 0.43907 6.50888
63 5UGW GSH 0.007792 0.43128 6.50888
64 4ZGM 32M 0.0001137 0.54267 6.55738
65 4YSX E23 0.01987 0.41219 7.10059
66 1VPD TLA 0.04258 0.40282 7.10059
67 4Q86 AMP 0.0154 0.40189 7.10059
68 1J78 VDY 0.002448 0.45398 7.69231
69 4TR9 ASP TRP ASN 0.01558 0.40165 8.87574
70 4OKD GLC GLC GLC 0.02178 0.41752 9.46746
71 4UCC ZKW 0.03509 0.4098 9.46746
72 4URN NOV 0.02698 0.40523 9.46746
73 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005635 0.44772 10.0592
74 2GN2 C5P 0.0004238 0.50764 10.5263
75 4RW3 SHV 0.01418 0.44975 11.2426
76 4OKS 2T9 0.007549 0.42925 11.8343
77 2XDQ MGX 0.02517 0.40701 11.8343
78 3KP6 SAL 0.0261 0.40728 11.9205
79 3FAL REA 0.02077 0.40298 12.426
80 2JHP GUN 0.006245 0.45331 13.6095
81 5EY0 GTP 0.01756 0.4066 15.3846
82 4RLT FSE 0.006477 0.4237 16.4557
83 2Y69 CHD 0.0192 0.41432 21.8935
84 5LOF 70R 0.001398 0.40057 34.3195
85 5IF4 6AK 0.001482 0.40486 36.478
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