Receptor
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1102;
A:1101;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL A:1103;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
4C1 A:1104;
Valid;
none;
ic50 = 0.0076 uM
642.763 C32 H42 N4 O8 S CCCOc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.058 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 ic50 = 0.0076 uM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.058 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 ic50 = 0.0076 uM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.058 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 ic50 = 0.0076 uM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4C1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4C1 1 1
2 4BJ 0.540541 0.862069
3 4AE 0.423077 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YC9; Ligand: 4C1; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 4yc9.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4V2O CLQ 0.01206 0.40402 None
2 3KYQ DPV 0.0175 0.40049 None
3 4V3I ASP LEU THR ARG PRO 0.01476 0.41031 3.26087
4 2Z9I GLY ALA THR VAL 0.01421 0.4112 3.80435
5 5KAU RHQ 0.01245 0.40327 4.24242
6 4O4Z N2O 0.01675 0.41966 4.54545
7 1TV5 N8E 0.01536 0.41466 4.8913
8 2VOH CIT 0.002354 0.42138 5.09554
9 4U60 SIA GAL NGA 0.01011 0.41573 6.52174
10 4U60 SIA 0.01172 0.4115 6.52174
11 2CBZ ATP 0.0154 0.40876 6.52174
12 5KAX RHQ 0.01455 0.40451 6.62651
13 5IXJ THR 0.01924 0.40894 7.06522
14 3TL1 JRO 0.008819 0.41534 7.54717
15 5HCN DAO 0.01448 0.40461 7.6087
16 3WFD AXO 0.0002346 0.47884 9.78261
17 1ZOY UQ1 0.01113 0.41323 10.6796
18 2AWN ADP 0.01985 0.40708 15.2174
19 2Y69 CHD 0.01319 0.4138 18.6047
20 1JT1 MCO 0.008404 0.40942 20.6522
21 5MWE TCE 0.007617 0.4185 21.4286
22 5I8G 69E 0.00000000875 0.70009 25.5435
23 3UVD MB3 0.000002324 0.59499 29.0323
24 5FH7 5XL 0.000003154 0.54917 29.8387
25 4UYG 73B 0.0000002075 0.65218 29.9363
26 5F1H 5U6 0.000001133 0.59826 30.0813
27 5N49 8LW 0.00000004006 0.68011 30.3704
28 5N17 8FK 0.00001381 0.55914 31.8841
29 5JWM 6ON 0.0000003638 0.62205 33.8462
30 5TPX 7H7 0.0000003058 0.64354 34.1463
31 4UYF 73B 0.00000168 0.6066 35.0649
32 2YDW WSH 0.0000006106 0.59253 35.2941
33 5LJ0 6XX 0.000000004181 0.55597 35.3846
34 5G4R LF1 0.0000000009811 0.69832 35.5932
35 3AQA BYH 0.000001118 0.51765 35.9375
36 4BJX 73B 0.00000001472 0.70165 36.6013
37 5I7Y 69G 0.00000439 0.56135 36.6337
38 5I89 69B 0.00000008201 0.64252 39.8305
39 3MB3 MB3 0.00006584 0.49903 40
40 5A7C 5D4 0.000001086 0.63122 40.708
41 5UEX 89D 0.00000002771 0.6352 41.2844
42 5DW1 5GD 0.000002862 0.59398 41.5929
43 5FDZ 5X0 0.0000001779 0.62672 42.8571
44 5VOM 9GY 0.00000002297 0.69208 42.953
45 5N18 8HZ 0.00000001538 0.71572 44.0367
46 4XUB 43D 0.000000001964 0.71862 44.4444
47 4FLP JQ1 0.0000005387 0.6294 45.3782
48 5WUU 7UU 0.0000005821 0.62804 46.0432
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