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 (24)
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 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
8 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
9 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
10 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
11 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
12 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
13 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
14 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
15 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
16 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
17 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
18 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
19 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
20 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
21 3FY1 - NA1 NAA AMI n/a n/a
22 4P8V Kd = 204 uM NAG NAG n/a n/a
23 4AY1 - NAG NAG NAG NAG n/a n/a
24 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1ZB5 - TRP PRO TRP n/a n/a
12 2DSU - NDG NAG NAG n/a n/a
13 1ZBC - TRP PRO TRP n/a n/a
14 2DT0 - NAG NAG NAG n/a n/a
15 2DT1 - NAG NAG NAG NAG n/a n/a
16 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
17 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
18 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
19 5Y2C - NAG NAG NAG NAG NAG n/a n/a
20 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
21 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
22 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
23 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
24 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
25 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
26 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
27 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
28 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
29 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
30 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
31 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
32 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
33 3FY1 - NA1 NAA AMI n/a n/a
34 4P8V Kd = 204 uM NAG NAG n/a n/a
35 4AY1 - NAG NAG NAG NAG n/a n/a
36 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
37 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3rm4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RM4; Ligand: 3RM; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3rm4.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6HM1 AO3 39.4937
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