Receptor
PDB id Resolution Class Description Source Keywords
2X24 2.4 Å EC: 7.-.-.- BOVINE ACC2 CT DOMAIN IN COMPLEX WITH INHIBITOR BOS TAURUS FATTY ACID BIOSYNTHESIS LIGASE LIPID SYNTHESIS
Ref.: DESIGN OF SMALL MOLECULE INHIBITORS OF ACETYL-COA CARBOXYLASE 1 AND 2 SHOWING REDUCTION OF HEPATIC MALONYL-COA LEVELS IN VIVO IN OBESE ZUCKER RATS. BIOORG.MED.CHEM. V. 19 3039 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
X24 A:1715;
B:1714;
Valid;
Valid;
none;
none;
submit data
502.648 C30 H38 N4 O3 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X24 2.4 Å EC: 7.-.-.- BOVINE ACC2 CT DOMAIN IN COMPLEX WITH INHIBITOR BOS TAURUS FATTY ACID BIOSYNTHESIS LIGASE LIPID SYNTHESIS
Ref.: DESIGN OF SMALL MOLECULE INHIBITORS OF ACETYL-COA CARBOXYLASE 1 AND 2 SHOWING REDUCTION OF HEPATIC MALONYL-COA LEVELS IN VIVO IN OBESE ZUCKER RATS. BIOORG.MED.CHEM. V. 19 3039 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
2 3TDC ic50 = 13 nM 0EU C27 H36 N4 O4 S CCNC(=O)Nc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
2 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
3 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
4 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
5 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
6 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
7 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
8 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
9 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
10 3TDC ic50 = 13 nM 0EU C27 H36 N4 O4 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X24; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 X24 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X24; Ligand: X24; 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: 2x24.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2X24; Ligand: X24; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 2x24.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H82 GZZ 0.02376 0.41608 1.48305
2 1H82 FAD 0.0215 0.41566 1.48305
3 4Y2H SAH 0.004841 0.43348 1.70455
4 4Y2H 49K 0.007736 0.42396 1.70455
5 1T27 PCW 0.02111 0.40531 1.84502
6 4FWE FAD 0.01311 0.41689 3.27869
7 2HFP NSI 0.005784 0.41079 3.5461
8 4DMG SAM 0.01161 0.40471 3.56234
9 5BVE 4VG 0.03433 0.40629 4.43213
10 4AP9 1PS 0.02736 0.40149 4.97512
11 4G8R 96P 0.02075 0.40773 5.31915
12 4ZOM 4Q3 0.04838 0.4051 5.33333
13 3RV5 DXC 0.03646 0.40807 5.61798
14 4GUS FAD 0.01727 0.41205 6.45161
15 1YQC GLV 0.01035 0.40334 6.47059
16 4LO2 GAL BGC 0.01704 0.40125 6.80272
17 1EWF PC1 0.02215 0.4025 7.01754
18 1RL4 BL5 0.01417 0.4172 7.97872
19 4DOL PLM 0.007841 0.40143 8.29493
20 5ECP ATP 0.01957 0.40776 8.96861
21 5ECP JAA 0.01905 0.40652 8.96861
22 4OWK NGA 0.00578 0.42851 9.42029
23 1M2Z BOG 0.03909 0.40958 42.8571
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