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- 539). 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- 539). 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 1256 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 (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: 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3zlr.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ZLR; Ligand: X0B; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 3zlr.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OAS 2SW 0.00199 0.44813 None
2 4HBM 0Y7 0.006042 0.43302 None
3 1U9L ASN ARG PRO ILE LEU SER LEU 0.01788 0.42453 None
4 4WT2 3UD 0.002126 0.42077 None
5 4UA3 COA 0.008632 0.41544 None
6 1FK5 OLA 0.01104 0.40477 None
7 4OFG PCG 0.03456 0.40263 1.38889
8 4WUJ FMN 0.01317 0.41013 2.72109
9 5TWO 7MV 0.009314 0.41394 3.16456
10 2X1L MET 0.004043 0.46605 3.79747
11 5H5O PCG 0.02466 0.40668 3.87597
12 1TMX HGX 0.005125 0.42247 4.43038
13 3ZJX BOG 0.02663 0.41955 4.43038
14 5AAV GW5 0.001641 0.42079 5.06329
15 5CDH TLA 0.02584 0.41526 5.06329
16 3X01 AMP 0.01031 0.4445 5.6962
17 5VRH OLB 0.01554 0.43643 6.32911
18 5HCN DAO 0.02357 0.42283 6.32911
19 5LX9 OLB 0.01818 0.41326 6.32911
20 5LWY OLB 0.01722 0.41442 6.72269
21 5LWY OLA 0.01097 0.41381 6.72269
22 4QC6 30N 0.008218 0.41038 7.59494
23 3WYJ H78 0.001284 0.43101 8.22785
24 3W54 RNB 0.01505 0.41056 8.86076
25 4XPL ACO 0.007473 0.42497 10.1266
26 5KOD IAC 0.02385 0.41244 10.1266
27 3SQP 3J8 0.0377 0.41588 10.7595
28 5IXK 6EW 0.01461 0.40504 13.9241
29 3SCM LGN 0.005026 0.40264 14.1414
30 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.04761 0.42146 15.1899
31 5K53 STE 0.008837 0.41497 17.7215
32 5NE2 DGL 0.0414 0.40534 18.3544
33 5E8J SAH 0.01367 0.41939 19.6203
34 5LOF 70R 0.0000636 0.47791 31.0127
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