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 473 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 355 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 (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
7 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
8 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
9 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
10 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
11 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
12 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
13 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
14 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
16 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
17 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
18 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
19 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
20 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
21 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
22 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
23 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
24 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
25 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
26 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
27 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
28 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
29 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
30 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
31 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
32 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
33 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
34 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
35 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
36 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
37 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
38 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
39 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
40 4ZJS - 4P0 C10 H15 N O CC(=O)C1=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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 4qac.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OVD DAO 0.0231 0.41264 None
2 4TWP AXI 0.02507 0.40049 1.84332
3 4FFG 0U8 0.018 0.41734 2.30415
4 4OPC FDA 0.0407 0.40451 2.30415
5 5EW9 5VC 0.04057 0.40497 2.76498
6 4FE2 AIR 0.01365 0.41498 3.22581
7 5WSY 7UC 0.01377 0.41898 3.46821
8 4L3L 5FI 0.004945 0.40277 3.68664
9 2WSA 646 0.02015 0.41296 4.14747
10 2WSA MYA 0.02015 0.41296 4.14747
11 3QCQ 3Q0 0.036 0.40182 4.48718
12 4KBA 1QM 0.01485 0.4173 4.53172
13 4IAW LIZ 0.01818 0.40875 5.31915
14 5BVE 4VG 0.02127 0.40115 5.52995
15 2G30 ALA ALA PHE 0.0014 0.41592 6.91244
16 1MUU SUC 0.005105 0.42555 7.37327
17 1XL8 152 0.01143 0.42894 8.29493
18 4NS0 PIO 0.01502 0.41239 10.5263
19 5C5T AKG 0.02154 0.409 12.4424
20 2AZ5 307 0.008586 0.40964 12.8378
21 1TT8 PHB 0.004087 0.40173 20.122
Pocket No.: 4; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 19
This union binding pocket(no: 6) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KGI T4A 0.005022 0.40369 None
2 4MNS 2AX 0.01512 0.4079 1.25786
3 4BQY FNT 0.003849 0.41336 2.30415
4 5N2D 8J8 0.009015 0.40069 2.77778
5 2CYB TYR 0.03157 0.40265 3.68664
6 3ZJX BOG 0.02815 0.40504 4.14747
7 2AG4 OLA 0.01026 0.42442 4.87805
8 2AG4 LP3 0.01026 0.42442 4.87805
9 2GJ5 VD3 0.01235 0.40264 5.55556
10 3DLG GWE 0.02892 0.4034 6.91244
11 5U98 1KX 0.02749 0.40253 7.07071
12 5LIA 6XN 0.03601 0.40128 7.8341
13 5LXT GTP 0.01457 0.42219 9.67742
14 3RF4 FUN 0.01448 0.41781 10.3448
15 3TAY MN0 0.006669 0.40016 11.0429
16 2XG5 EC5 0.01683 0.42068 11.0599
17 2XG5 EC2 0.01683 0.42068 11.0599
18 4XMF HSM 0.005417 0.43749 13.0435
19 3G08 FEE 0.01833 0.40792 31.3131
Pocket No.: 7; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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