Receptor
PDB id Resolution Class Description Source Keywords
5I8G 1.41 Å NON-ENZYME: BINDING CBP IN COMPLEX WITH CPD637 ((R)-4-METHYL-6-(1-METHYL-3-(1-ME PYRAZOL-4-YL)-1H-INDAZOL-5-YL)-1,3,4,5-TETRAHYDRO-2H-BENZO[4 ]DIAZEPIN-2-ONE) HOMO SAPIENS CREBBP BROMODOMAIN EPIGENETICS STRUCTURE-BASED DRUG DESIGTRANSCRIPTION-PROTEIN BINDING COMPLEX
Ref.: FRAGMENT-BASED DISCOVERY OF A SELECTIVE AND CELL-AC BENZODIAZEPINONE CBP/EP300 BROMODOMAIN INHIBITOR (C ACS MED.CHEM.LETT. V. 7 531 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1401;
A:1403;
A:1402;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
B3P A:1405;
Invalid;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
NA A:1411;
Invalid;
none;
submit data
22.99 Na [Na+]
EDO A:1406;
A:1410;
A:1407;
A:1409;
A:1408;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PEG A:1413;
A:1412;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
69E A:1404;
Valid;
none;
ic50 = 0.03 uM
386.45 C22 H22 N6 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I8G 1.41 Å NON-ENZYME: BINDING CBP IN COMPLEX WITH CPD637 ((R)-4-METHYL-6-(1-METHYL-3-(1-ME PYRAZOL-4-YL)-1H-INDAZOL-5-YL)-1,3,4,5-TETRAHYDRO-2H-BENZO[4 ]DIAZEPIN-2-ONE) HOMO SAPIENS CREBBP BROMODOMAIN EPIGENETICS STRUCTURE-BASED DRUG DESIGTRANSCRIPTION-PROTEIN BINDING COMPLEX
Ref.: FRAGMENT-BASED DISCOVERY OF A SELECTIVE AND CELL-AC BENZODIAZEPINONE CBP/EP300 BROMODOMAIN INHIBITOR (C ACS MED.CHEM.LETT. V. 7 531 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5I8B ic50 = 0.11 uM 69F C23 H22 N2 O2 C[C@@H]1CC....
2 5I8G ic50 = 0.03 uM 69E C22 H22 N6 O C[C@@H]1CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 5I8B ic50 = 0.11 uM 69F C23 H22 N2 O2 C[C@@H]1CC....
2 5I8G ic50 = 0.03 uM 69E C22 H22 N6 O C[C@@H]1CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5I8B ic50 = 0.11 uM 69F C23 H22 N2 O2 C[C@@H]1CC....
2 5I8G ic50 = 0.03 uM 69E C22 H22 N6 O C[C@@H]1CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 69E; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 69E 1 1
2 69B 0.610526 0.924528
3 58N 0.505376 0.87037
4 69F 0.420561 0.644068
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I8G; Ligand: 69E; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 5i8g.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5NTW 98N 0.03188 0.40155 2.72374
2 5APJ 76E 0.03718 0.40055 3.7594
3 1F4G TP4 0.01619 0.40582 4.92424
4 5IKH 6BW 0.03879 0.403 7.95455
5 3I6I NDP 0.04953 0.40322 8.3815
6 4YC9 4C1 0.00000000875 0.70009 25.5435
7 5LJ0 6XX 0.000006353 0.58665 27.6923
8 3UVD MB3 0.000002569 0.48882 29.0323
9 5FH7 5XL 0.0001307 0.49582 29.8387
10 5MG2 7M8 0.00003115 0.52217 33.5766
11 3AQA BYH 0.00000003711 0.60449 35.1562
12 4BJX 73B 0.00000000522 0.68635 37.9085
13 5F1H 5U6 0.000003965 0.56468 38.2114
14 5JWM 6ON 0.00000005823 0.65173 39.2308
15 5N49 8LW 0.000008707 0.55721 39.2593
16 5IGL BMF 0.000297 0.44646 39.3548
17 5MGJ 7MX 0.00000006335 0.54321 40
18 3MB3 MB3 0.00001497 0.40599 40
19 4XUB 43D 0.0000005966 0.60784 40.1709
20 5G4R LF1 0.000001034 0.60373 40.678
21 5FDZ 5X0 0.000000173 0.6088 41.1765
22 5N17 8FK 0.000009637 0.52305 42.7536
23 5A7C 5D4 0.000001117 0.48131 43.3628
24 4UYG 73B 0.00000003972 0.67845 43.949
25 5N18 8HZ 0.00000001763 0.70316 44.0367
26 5DW1 5GD 0.000002991 0.54557 44.2478
27 4UYF 73B 0.0000001212 0.58215 44.8052
28 2YDW WSH 0.00000002234 0.68046 45.098
29 5VOM 9GY 0.000000007998 0.678 45.6376
30 4FLP JQ1 0.00000003244 0.68471 46.2185
31 5I7Y 69G 0.000001947 0.56436 46.5347
32 5UEX 89D 0.00000002535 0.61442 46.789
33 5WUU 7UU 0.00000001937 0.63825 47.482
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