Receptor
PDB id Resolution Class Description Source Keywords
4DVT 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CLADE A/E 93TH057 HIV-1 GP120 CORE IN C WITH AS-II-37 HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 GP120 SMALL MOLECULE INHIBITOR CD4 BINDING SITE AS-VIRAL PROTEIN-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF HIV-1 GP120 ENVELOPE GLYCOPRO COMPLEX WITH NBD ANALOGUES THAT TARGET THE CD4-BIND PLOS ONE V. 9 85940 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE B:513;
A:513;
Invalid;
Invalid;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
NAG A:503;
B:507;
B:508;
A:509;
A:502;
B:510;
B:502;
B:506;
B:505;
B:503;
A:508;
B:509;
A:510;
B:504;
B:501;
A:504;
A:507;
A:506;
A:505;
A:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
0LZ A:512;
B:512;
Valid;
Valid;
none;
none;
submit data
361.798 C18 H17 Cl F N3 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I54 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CLADE A/E 93TH057 HIV-1 GP120 H375S COR COMPLEX WITH DMJ-II-121 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV GP120 ENTRY INHIBITOR STRUCTURE-BASED DRUG DESIGN THERMODYNAMICS VIRAL INHIBITION DMJ-II-121 CD4-MIMETIC PROTEIN-INHIBITOR COMPLEX CLADE A/E CD4 EXTRACELLULAR
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF AN HIV-1 EN INHIBITOR EXPLOITING X-RAY AND THERMODYNAMIC CHARACTERIZATION. ACS MED CHEM LETT V. 4 338 2013
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4DKQ Kd = 0.25 uM 0LK C18 H17 Cl F N5 O2 [H]/N=C(N)....
2 4DVX - 0M5 C16 H19 Cl F N3 O2 c1cc(c(cc1....
3 6ONE - MVY C14 H16 Cl F N2 O3 COC(=O)N1C....
4 6OOO - MXJ C16 H22 Cl F N4 O2 CCCNC(=O)N....
5 4I54 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
6 4DVW - 0M4 C16 H19 Cl F N3 O2 c1cc(c(cc1....
7 6ONH - MWD C16 H21 Cl F N3 O2 CCCNC(=O)N....
8 4DKP Kd = 1.9 uM 0LL C17 H15 Cl F N3 O2 c1ccc2c(c1....
9 6USW - O51 C15 H20 Cl F N4 O2 c1cc(c(cc1....
10 4RZ8 ic50 ~ 270 nM 3ZM C22 H25 Cl N4 O2 S Cc1c(sc(n1....
11 5U6E - 82M C18 H18 Cl F N4 O2 S Cc1c(sc(n1....
12 6ONF - MW4 C15 H18 Cl F N2 O3 CCOC(=O)N1....
13 4DVT - 0LZ C18 H17 Cl F N3 O2 c1ccc2c(c1....
14 4DKR Kd = 0.3 uM 0LJ C18 H17 Cl F N5 O2 [H]/N=C(/N....
15 4DVV - 0M1 C15 H19 Cl F N3 O4 CC1(O[C@H]....
16 4DKO Kd = 0.3 uM 0LM C18 H25 Cl F N3 O2 CC1(CC(CC(....
17 4DVS - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4DKQ Kd = 0.25 uM 0LK C18 H17 Cl F N5 O2 [H]/N=C(N)....
2 4DVX - 0M5 C16 H19 Cl F N3 O2 c1cc(c(cc1....
3 6ONE - MVY C14 H16 Cl F N2 O3 COC(=O)N1C....
4 6OOO - MXJ C16 H22 Cl F N4 O2 CCCNC(=O)N....
5 4I54 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
6 4DVW - 0M4 C16 H19 Cl F N3 O2 c1cc(c(cc1....
7 6ONH - MWD C16 H21 Cl F N3 O2 CCCNC(=O)N....
8 4DKP Kd = 1.9 uM 0LL C17 H15 Cl F N3 O2 c1ccc2c(c1....
9 6USW - O51 C15 H20 Cl F N4 O2 c1cc(c(cc1....
10 4RZ8 ic50 ~ 270 nM 3ZM C22 H25 Cl N4 O2 S Cc1c(sc(n1....
11 5U6E - 82M C18 H18 Cl F N4 O2 S Cc1c(sc(n1....
12 6ONF - MW4 C15 H18 Cl F N2 O3 CCOC(=O)N1....
13 4DVT - 0LZ C18 H17 Cl F N3 O2 c1ccc2c(c1....
14 4DKR Kd = 0.3 uM 0LJ C18 H17 Cl F N5 O2 [H]/N=C(/N....
15 4DVV - 0M1 C15 H19 Cl F N3 O4 CC1(O[C@H]....
16 4DKO Kd = 0.3 uM 0LM C18 H25 Cl F N3 O2 CC1(CC(CC(....
17 4DVS - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
18 4I53 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4DKQ Kd = 0.25 uM 0LK C18 H17 Cl F N5 O2 [H]/N=C(N)....
2 4DVX - 0M5 C16 H19 Cl F N3 O2 c1cc(c(cc1....
3 6ONE - MVY C14 H16 Cl F N2 O3 COC(=O)N1C....
4 6OOO - MXJ C16 H22 Cl F N4 O2 CCCNC(=O)N....
5 4I54 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
6 4DVW - 0M4 C16 H19 Cl F N3 O2 c1cc(c(cc1....
7 6ONH - MWD C16 H21 Cl F N3 O2 CCCNC(=O)N....
8 4DKP Kd = 1.9 uM 0LL C17 H15 Cl F N3 O2 c1ccc2c(c1....
9 6USW - O51 C15 H20 Cl F N4 O2 c1cc(c(cc1....
10 4RZ8 ic50 ~ 270 nM 3ZM C22 H25 Cl N4 O2 S Cc1c(sc(n1....
11 5U6E - 82M C18 H18 Cl F N4 O2 S Cc1c(sc(n1....
12 6ONF - MW4 C15 H18 Cl F N2 O3 CCOC(=O)N1....
13 4DVT - 0LZ C18 H17 Cl F N3 O2 c1ccc2c(c1....
14 4DKR Kd = 0.3 uM 0LJ C18 H17 Cl F N5 O2 [H]/N=C(/N....
15 4DVV - 0M1 C15 H19 Cl F N3 O4 CC1(O[C@H]....
16 4DKO Kd = 0.3 uM 0LM C18 H25 Cl F N3 O2 CC1(CC(CC(....
17 4DVS - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
18 4I53 Kd = 110 nM 1C1 C19 H20 Cl F N5 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0LZ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 0LZ 1 1
2 1C1 0.483871 0.655738
3 0LL 0.465909 0.730769
4 0LK 0.462366 0.655172
5 0LJ 0.462366 0.655172
6 0M5 0.444444 0.716667
7 0M1 0.433333 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 0LZ; Similar ligands found: 3
No: Ligand Similarity coefficient
1 SU2 0.9016
2 TZ1 0.8935
3 S79 0.8777
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I54; Ligand: 1C1; 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: 4i54.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I54; Ligand: 1C1; 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: 4i54.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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