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 (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: 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: 73
This union binding pocket(no: 1) in the query (biounit: 3qkd.bio2) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OAS 2SW 0.00887 0.41474 None
2 4LWU 20U 0.01367 0.40584 None
3 4HBM 0Y7 0.01023 0.4014 None
4 5EE7 5MV 0.004767 0.44641 1.10497
5 4RW3 SHV 0.01604 0.44692 1.65746
6 4RW3 PLM 0.0115 0.42061 1.65746
7 4RW3 TDA 0.02855 0.41961 1.65746
8 5E5U MLI 0.01043 0.42072 2.20994
9 3IX9 MTX 0.007702 0.41028 2.20994
10 3OGN 3OG 0.01071 0.40724 2.41935
11 3SQP 3J8 0.009124 0.43427 2.76243
12 3KDU NKS 0.003524 0.42145 2.76243
13 3G9E RO7 0.00511 0.41008 2.76243
14 1M2Z BOG 0.003542 0.4731 3.31492
15 1NW4 IMH 0.02741 0.40223 3.31492
16 4I67 G G G RPC 0.008159 0.42463 3.44828
17 5K52 OCD 0.007464 0.4011 3.8674
18 1JGS SAL 0.01038 0.44789 4.34783
19 3TL1 JRO 0.01415 0.42138 4.40252
20 5V4R MGT 0.001334 0.49262 4.41989
21 5L2J 6UL 0.005131 0.4339 4.41989
22 5L2J 70E 0.005488 0.4339 4.41989
23 2XDQ MGX 0.007279 0.42483 4.41989
24 4TV1 36M 0.01435 0.42107 4.41989
25 2Q2Y MKR 0.01335 0.421 4.41989
26 2Q2Y ADP 0.01335 0.421 4.41989
27 5LX9 OLB 0.01598 0.40262 4.41989
28 1XZ3 ICF 0.01371 0.42947 4.5977
29 3B9Z CO2 0.003073 0.43902 4.97238
30 5OCA 9QZ 0.0148 0.43492 4.97238
31 1IYB 5GP 0.01038 0.42379 4.97238
32 1TV5 N8E 0.01283 0.42361 4.97238
33 1T0S BML 0.01098 0.41475 4.97238
34 3I6B KDO 0.01861 0.41515 5
35 5CHR 4NC 0.01077 0.43014 5.83942
36 5CQG 55C 0.01344 0.41982 6.07735
37 1VHW ADN 0.02212 0.40308 6.07735
38 1J78 OLA 0.001377 0.48539 6.62983
39 3B6C SDN 0.0267 0.40691 6.62983
40 3W54 RNB 0.009345 0.40648 6.62983
41 5TVF PUT 0.02473 0.4053 6.62983
42 4EIL FOL 0.01276 0.40035 6.62983
43 3WYJ H78 0.0203 0.40692 7.18232
44 5U98 1KX 0.02387 0.40055 7.18232
45 5CX6 CDP 0.02381 0.41254 7.73481
46 3RET SAL 0.01675 0.40165 7.92079
47 4TR9 ASP TRP ASN 0.01747 0.40078 8.28729
48 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.003349 0.46198 8.83978
49 2VWA PTY 0.01215 0.43004 8.91089
50 5VRH OLB 0.01113 0.4307 9.39227
51 1NF8 BOG 0.004788 0.45233 9.94475
52 4UCC ZKW 0.04228 0.41595 10.3004
53 4OKD GLC GLC GLC 0.02154 0.41809 10.4972
54 4YSX E23 0.0185 0.41528 10.4972
55 5K53 STE 0.001083 0.44054 11.0497
56 3KP6 SAL 0.01665 0.41935 11.9205
57 4RC8 STE 0.002452 0.40315 12.7072
58 2Y69 CHD 0.01706 0.41831 12.7907
59 5UGW GSH 0.0143 0.427 13.1429
60 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.04035 0.41363 13.2597
61 4RLT FSE 0.01118 0.41379 14.2857
62 1GXU 2HP 0.02442 0.40232 14.2857
63 4YV5 SVR 0.02921 0.41885 17.2131
64 5EXA 5SO 0.01787 0.41174 18.232
65 5LB3 ADP 0.02566 0.4037 19.8895
66 3TDC 0EU 0.00006088 0.53135 23.2044
67 5MWE TCE 0.005588 0.44246 24.2857
68 1LNX URI 0.01178 0.42945 27.1605
69 5LOF 70R 0.0002039 0.43413 28.1768
70 3KO0 TFP 0.008361 0.42711 29.703
71 2VOH CIT 0.02936 0.40697 34.3949
72 5MES 7LT 0.007374 0.42255 35.1852
73 5IF4 6AK 0.0002636 0.45594 35.8491
Pocket No.: 2; Query (leader) PDB : 3QKD; Ligand: HI0; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 3qkd.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.02528 0.40235 None
2 3KV8 FAH 0.02065 0.40897 2.15827
3 3KYQ DPV 0.03088 0.40067 2.20994
4 1OYF MHN 0.0248 0.40306 3.30579
5 2Z7I 742 0.0173 0.41692 4.41989
6 5AZC PGT 0.04322 0.40322 4.97238
7 3ZPG 5GP 0.0294 0.40508 5.52486
8 5EVY SAL 0.03028 0.40277 5.52486
9 1R6N 434 0.03056 0.40215 6.07735
10 5LWY OLB 0.01537 0.40037 6.72269
11 2XCM ADP 0.004952 0.42343 10.8696
12 4XCP PLM 0.02944 0.40217 11.1765
13 3H0A D30 0.004006 0.41246 12.1547
14 4ZOM 4Q3 0.03688 0.40353 12.1547
15 3G08 FEE 0.02598 0.40094 14.1414
16 1GHQ NDG 0.01162 0.40076 14.3646
17 3K8L CEY 0.006319 0.43484 14.9171
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