Receptor
PDB id Resolution Class Description Source Keywords
4QAC 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE LYMNAEA STAGNALIS ACETYLCHOLINE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG H:302;
J:301;
G:301;
A:303;
D:303;
B:302;
I:303;
E:301;
F:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PO4 A:301;
F:301;
D:302;
F:302;
I:302;
I:301;
A:302;
D:301;
B:301;
H:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
KK3 E:302;
H:303;
I:304;
F:304;
G:302;
D:304;
B:303;
C:301;
A:304;
J:302;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 0.0004 uM
336.355 C17 H19 F3 N4 CC1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QAC 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE LYMNAEA STAGNALIS ACETYLCHOLINE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
2 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
3 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
4 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
5 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
6 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
7 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
8 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
9 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
10 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
11 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
12 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
13 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
14 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
2 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
3 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
4 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
5 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
6 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
7 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
8 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
9 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
10 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
11 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
12 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
13 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
14 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
16 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
17 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
18 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
4 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
5 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
6 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
7 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
8 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
9 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
10 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
11 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
12 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
13 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
14 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KK3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KK3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4qac.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qac.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4qac.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4qac.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4qac.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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