Receptor
PDB id Resolution Class Description Source Keywords
6SZP 1.76 Å EC: 3.5.3.18 HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN DDAH-1 IN COMPLEX (4-AMINOBUTYL)-N'-(2-METHOXYETHYL)GUANIDINE HOMO SAPIENS DIMETHYLARGININE DIMETHYLAMINOHYDROLASE GUANIDINE INHIBITORFIT PRODRUG HYDROLASE
Ref.: DISCOVERY OFN-(4-AMINOBUTYL)-N'-(2-METHOXYETHYL)GUA THE FIRST SELECTIVE, NONAMINO ACID, CATALYTIC SITE OF HUMAN DIMETHYLARGININE DIMETHYLAMINOHYDROLASE-1 (HDDAH-1). J.MED.CHEM. V. 63 425 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M3B A:300;
 Valid;
 none;
 Ki = 18 uM
190.286 C8 H22 N4 O COCCN...
GOL A:301;
A:302;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SZP 1.76 Å EC: 3.5.3.18 HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN DDAH-1 IN COMPLEX (4-AMINOBUTYL)-N'-(2-METHOXYETHYL)GUANIDINE HOMO SAPIENS DIMETHYLARGININE DIMETHYLAMINOHYDROLASE GUANIDINE INHIBITORFIT PRODRUG HYDROLASE
Ref.: DISCOVERY OFN-(4-AMINOBUTYL)-N'-(2-METHOXYETHYL)GUA THE FIRST SELECTIVE, NONAMINO ACID, CATALYTIC SITE OF HUMAN DIMETHYLARGININE DIMETHYLAMINOHYDROLASE-1 (HDDAH-1). J.MED.CHEM. V. 63 425 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
2 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M3B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M3B 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M3B; Similar ligands found: 12
No: Ligand Similarity coefficient
1 DKA 0.8964
2 U4G 0.8854
3 A98 0.8770
4 KNA 0.8751
5 DVK 0.8735
6 N8C 0.8730
7 GGG 0.8629
8 HPL 0.8620
9 BSA 0.8598
10 9J6 0.8565
11 6L6 0.8559
12 GC7 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SZP; Ligand: M3B; 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: 6szp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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