Receptor
PDB id Resolution Class Description Source Keywords
1P0M 2.38 Å EC: 3.1.1.8 CRYSTAL STRUCTURE OF HUMAN BUTYRYL CHOLINESTERASE IN COMPLEX CHOLINE MOLECULE HOMO SAPIENS SERINE HYDROLASE CHOLINE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN BUTYRYLCHOLINESTERASE AN COMPLEXES WITH SUBSTRATE AND PRODUCTS. J.BIOL.CHEM. V. 278 41141 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT A:607;
Valid;
none;
submit data
104.171 C5 H14 N O C[N+]...
CL A:701;
A:702;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES A:606;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
NAG A:536;
A:537;
A:538;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC A:530;
A:533;
Part of Protein;
Part of Protein;
none;
none;
submit data
n/a n/a
SO4 A:601;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BDS 2.1 Å EC: 3.1.1.8 HUMAN BUTYRYLCHOLINESTERASE IN COMPLEX WITH TACRINE HOMO SAPIENS HYDROLASE NERVE TRANSMISSION INHIBITIOR ALPHA-BETA HYDROL
Ref.: CRYSTAL STRUCTURES OF HUMAN CHOLINESTERASES IN COMP HUPRINE W AND TACRINE: ELEMENTS OF SPECIFICITY FOR ALZHEIMER'S DRUGS TARGETING ACETYL- AND BUTYRYLCHOLINESTERASE. BIOCHEM.J. V. 453 393 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O c1ccc(cc1)....
2 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
3 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
4 1P0M - CHT C5 H14 N O C[N+](C)(C....
5 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
6 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
70% Homology Family (74)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O c1ccc(cc1)....
2 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
3 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
4 1P0M - CHT C5 H14 N O C[N+](C)(C....
5 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
6 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
7 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
8 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
9 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
10 1GQR - SAF C10 H15 N O CC(c1cccc(....
11 1DX6 ic50 = 652 nM GNT C17 H21 N O3 CN1CCC23C=....
12 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1CC(C2=C(....
13 2VJD - CCD C8 H20 N O CC(CCC[N+]....
14 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
15 1QTI - GNT C17 H21 N O3 CN1CCC23C=....
16 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
17 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
18 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
19 2VJA - CCD C8 H20 N O CC(CCC[N+]....
20 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=CC2CC3....
21 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
22 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
23 1VOT Ki = 250 nM HUP C15 H18 N2 O CC=C1C2CC3....
24 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=CC2Cc....
25 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
26 1GPK Ki = 4.3 uM HUP C15 H18 N2 O CC=C1C2CC3....
27 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
28 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
29 2WG1 - FP1 C7 H10 N2 O CN1C=CC=CC....
30 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
31 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
32 2VJB - CCD C8 H20 N O CC(CCC[N+]....
33 2C5G - ETM C5 H14 N S C[N+](C)(C....
34 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
35 2ACK - EDR C10 H16 N O CC[N+](C)(....
36 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
37 3ZV7 - NHG C11 H14 N2 O CC12CCNC1N....
38 2C58 - ETM C5 H14 N S C[N+](C)(C....
39 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
40 2VJC - CHH C8 H18 N O CC(=O)CCC[....
41 2W9I Ki = 35.6 nM MBT C16 H18 N3 S CN(C)c1ccc....
42 1W76 ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
43 1W6R ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
44 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1CC(C2=C(....
45 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
46 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
47 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
48 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCCC1C....
49 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
50 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
51 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
52 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
53 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
54 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
55 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
56 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
57 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
58 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
59 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
60 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
61 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
62 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
63 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
64 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
65 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
66 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
67 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
68 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
69 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
70 4EY5 - HUP C15 H18 N2 O CC=C1C2CC3....
71 4M0F Ki = 1.7 nM 1YK C29 H34 O9 CC1(C=CC(=....
72 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
73 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
74 4EY6 - GNT C17 H21 N O3 CN1CCC23C=....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O c1ccc(cc1)....
2 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
3 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
4 1P0M - CHT C5 H14 N O C[N+](C)(C....
5 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
6 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
7 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
8 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
9 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
10 1GQR - SAF C10 H15 N O CC(c1cccc(....
11 1DX6 ic50 = 652 nM GNT C17 H21 N O3 CN1CCC23C=....
12 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1CC(C2=C(....
13 2VJD - CCD C8 H20 N O CC(CCC[N+]....
14 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
15 1QTI - GNT C17 H21 N O3 CN1CCC23C=....
16 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
17 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
18 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
19 2VJA - CCD C8 H20 N O CC(CCC[N+]....
20 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=CC2CC3....
21 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
22 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
23 1VOT Ki = 250 nM HUP C15 H18 N2 O CC=C1C2CC3....
24 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=CC2Cc....
25 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
26 1GPK Ki = 4.3 uM HUP C15 H18 N2 O CC=C1C2CC3....
27 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
28 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
29 2WG1 - FP1 C7 H10 N2 O CN1C=CC=CC....
30 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
31 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
32 2VJB - CCD C8 H20 N O CC(CCC[N+]....
33 2C5G - ETM C5 H14 N S C[N+](C)(C....
34 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
35 2ACK - EDR C10 H16 N O CC[N+](C)(....
36 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
37 3ZV7 - NHG C11 H14 N2 O CC12CCNC1N....
38 2C58 - ETM C5 H14 N S C[N+](C)(C....
39 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
40 2VJC - CHH C8 H18 N O CC(=O)CCC[....
41 2W9I Ki = 35.6 nM MBT C16 H18 N3 S CN(C)c1ccc....
42 1W76 ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
43 1W6R ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
44 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1CC(C2=C(....
45 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
46 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
47 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
48 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
49 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCCC1C....
50 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
51 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
52 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
53 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
54 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
55 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
56 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
57 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
58 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
59 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
60 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
61 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
62 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
63 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
64 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
65 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
66 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
67 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
68 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
69 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
70 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
71 4EY5 - HUP C15 H18 N2 O CC=C1C2CC3....
72 4M0F Ki = 1.7 nM 1YK C29 H34 O9 CC1(C=CC(=....
73 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
74 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
75 4EY6 - GNT C17 H21 N O3 CN1CCC23C=....
76 2H7C - SIA C11 H19 N O9 CC(=O)NC1C....
77 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BDS; Ligand: FPK; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 4bds.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4OB6 S2T 0.00003151 0.52601
2 1A8S PPI 0.002605 0.46995
3 1A8S PPI 0.002605 0.46995
4 1A8S PPI 0.002605 0.46995
5 1A8U BEZ 0.002604 0.46766
6 3EBL GA4 0.0004769 0.45356
7 3EBL GA4 0.0004769 0.45356
8 2ZSH GA3 0.0004916 0.453
9 3EBL GA4 0.000567 0.45036
10 3EBL GA4 0.0005801 0.44994
11 3EBL GA4 0.0005801 0.44994
12 3EBL GA4 0.0005922 0.44956
13 3EBL GA4 0.0005922 0.44956
14 3EBL GA4 0.0006204 0.44869
15 3EBL GA4 0.000655 0.44769
16 4CIB 7UZ 0.008183 0.43784
17 1WHT BZS 0.007175 0.43608
18 1WHT BZS 0.007175 0.43608
19 1RYO OXL 0.01563 0.43448
20 1LLF F23 0.00003373 0.42788
21 1JU4 BEZ 0.01232 0.42532
22 4A38 BZS 0.0178 0.41755
23 4JUI EGR 0.0182 0.41708
24 2WUF KEM 0.007508 0.41229
25 4JUI EGR 0.02447 0.41173
26 2G2Y MLI 0.02326 0.411
27 3FIU AMP 0.01764 0.40941
28 2UYQ SAM 0.02543 0.40896
29 1W1A NDG 0.02876 0.40886
30 1WKM MET 0.03342 0.4068
31 3HSS MLA 0.009664 0.40644
32 3QM1 ZYC 0.01802 0.40514
33 1WCQ DAN 0.03088 0.40495
34 3PD6 KYN 0.0353 0.40454
35 1WCQ DAN 0.03145 0.40453
36 3FIU AMP 0.0223 0.4043
37 2D24 XYS XYS XYS XYS 0.03423 0.40383
38 3A9Y CYS 0.03418 0.40261
39 3WVR AMP 0.01791 0.40169
40 3EJW PAV 0.03219 0.40001
Pocket No.: 2; Query (leader) PDB : 4BDS; Ligand: THA; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 4bds.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4OB6 S2T 0.00009822 0.49717
2 3EBL GA4 0.0005603 0.44512
3 3EBL GA4 0.0005603 0.44512
4 2ZSH GA3 0.0005617 0.44507
5 3EBL GA4 0.0006759 0.4417
6 3EBL GA4 0.0006774 0.44166
7 3EBL GA4 0.0006774 0.44166
8 3EBL GA4 0.0006902 0.44132
9 3EBL GA4 0.0006902 0.44132
10 3EBL GA4 0.000696 0.44116
11 3EBL GA4 0.0007664 0.43941
12 1RYO OXL 0.01318 0.43448
13 2FAR DTP 0.01012 0.41684
14 1W1A NDG 0.02417 0.40886
15 1A8S PPI 0.02811 0.40791
16 1A8S PPI 0.02811 0.40791
17 1A8S PPI 0.02811 0.40791
18 1WKM MET 0.02799 0.4068
19 2GMM MAN MAN 0.03752 0.40308
20 1A8U BEZ 0.03363 0.40274
21 3EJW PAV 0.02395 0.40228
22 3WVR AMP 0.01441 0.40169
23 3PD6 KYN 0.03428 0.40109
24 4NV0 MG7 0.031 0.40058
25 3EJW PAV 0.02654 0.40001
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