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Receptor
PDB id Resolution Class Description Source Keywords
3RME 1.8 Å EC: 3.2.1.14 AMCASE IN COMPLEX WITH COMPOUND 5 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF ACIDIC MAMMA CHITINASE INHIBITORS J.MED.CHEM. V. 53 6122 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:417;
B:417;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
RME A:418;
B:418;
Valid;
Valid;
none;
none;
ic50 = 22 uM
248.324 C13 H20 N4 O CCNC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RM4 1.9 Å EC: 3.2.1.14 AMCASE IN COMPLEX WITH COMPOUND 1 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF ACIDIC MAMMA CHITINASE INHIBITORS J.MED.CHEM. V. 53 6122 2010
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
2 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
3 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
4 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
5 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
6 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
7 3FY1 - NA1 NAA AMI n/a n/a
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 1ZBC - TRP PRO TRP n/a n/a
5 2DT0 - NAG NAG NAG n/a n/a
6 2DT1 - NAG NAG NAG NAG n/a n/a
7 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
8 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
9 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
10 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
11 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
12 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
13 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
14 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
15 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
16 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
17 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
18 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
19 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
20 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
21 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
22 3FY1 - NA1 NAA AMI n/a n/a
23 4P8V Kd = 204 uM NAG NAG n/a n/a
24 4AY1 - NAG NAG NAG NAG n/a n/a
25 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
3 1NWU - NAG NAG NAG NDG n/a n/a
4 1HJW - NAG NAG NAG NAG NAG n/a n/a
5 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
6 3WQW - GCS GCS GCS GCS GCS n/a n/a
7 1ZB5 - TRP PRO TRP n/a n/a
8 2DSU - NDG NAG NAG n/a n/a
9 1ZBC - TRP PRO TRP n/a n/a
10 2DT0 - NAG NAG NAG n/a n/a
11 2DT1 - NAG NAG NAG NAG n/a n/a
12 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
13 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
14 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
15 5Y2C - NAG NAG NAG NAG NAG n/a n/a
16 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
17 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
18 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
19 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
20 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
21 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
22 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
23 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
24 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
25 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
26 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
27 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
28 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
29 3FY1 - NA1 NAA AMI n/a n/a
30 4P8V Kd = 204 uM NAG NAG n/a n/a
31 4AY1 - NAG NAG NAG NAG n/a n/a
32 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
33 4R5E Kd = 0.00000145 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RME; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RME 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RM4; Ligand: 3RM; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 3rm4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4UOZ GLA 1.77215
2 2REG CHT 2.34899
3 5JSP DQY 2.98507
4 2W92 NGT 3.29114
5 4UCF GLA 3.79747
6 3TTY GLA 4.55696
7 1PU7 39A 5.04587
8 3PUR 2HG 5.06329
9 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 6.2069
10 1Y2F WAI 12.2302
11 2YAJ 4HP 15.1163
12 1LNX URI 16.0494
13 4YG6 GAL NAG 22.0859
14 6F8N NAG NAG 39.4937
Pocket No.: 2; Query (leader) PDB : 3RM4; Ligand: 3RM; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 3rm4.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5YF9 NIO 1.76991
2 3B00 16A 3.30882
3 5FYR INS 3.3557
4 5T9C G3P 4.10448
5 4D52 GXL 4.7619
6 4D52 GIV 4.7619
7 3KV5 OGA 5.32787
8 3BGD PM6 6.53846
9 5BXV MGP 8.33333
10 2YKL NLD 20.3704
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