Receptor
PDB id Resolution Class Description Source Keywords
2YXJ 2.2 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF BCL-XL IN COMPLEX WITH ABT-737 HOMO SAPIENS APOPTOSIS CANCER THERAPEUTIC
Ref.: CRYSTAL STRUCTURE OF ABT-737 COMPLEXED WITH BCL-XL: IMPLICATIONS FOR SELECTIVITY OF ANTAGONISTS OF THE FAMILY CELL DEATH DIFFER. V. 14 1711 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:3001;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:247;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
N3C A:1001;
B:2001;
Valid;
Valid;
none;
none;
ic50 = 9 nM
813.427 C42 H45 Cl N6 O5 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 (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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....
19 6GL8 Ki = 0.0000000017 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
50% Homology Family (19)
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....
19 6GL8 Ki = 0.0000000017 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N3C; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 N3C 1 1
2 1E9 0.684932 0.876289
3 HI0 0.675676 0.903226
4 1XV 0.470968 0.854167
5 1XJ 0.465116 0.81
6 LC6 0.413978 0.768519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QKD; Ligand: HI0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3qkd.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QKD; Ligand: HI0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qkd.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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