Receptor
PDB id Resolution Class Description Source Keywords
4X6N 2.1 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-AMI INDAZOL-6-YL)-5-CHLORO-1H-IMIDAZOL-2-YL]-2-PHENYLETHYL}-3-[2 -(1H-TETRAZOL-1-YL)BENZYL]UREA HOMO SAPIENS SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIN INHIBITORHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF INHIBITORS OF COAGULATION XIA WITH NOVEL P1 MOIETIES. BIOORG.MED.CHEM.LETT. V. 25 1635 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
A:312;
A:310;
A:303;
A:307;
A:308;
A:309;
A:313;
A:311;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
3Y5 A:301;
Valid;
none;
Ki = 1.5 nM
588.451 C27 H23 Cl2 N11 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Q0F 2.12 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(4R,5E,8S)- 3-[5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-2 -OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10- BE NZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE HOMO SAPIENS HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MACROCYCLIC INHIBITORS OF FACTOR XIA: DISCOVERY OF ALKYL-SUBSTITUTED MACROCYCLIC AMIDE LINKERS WITH IM POTENCY. BIOORG. MED. CHEM. LETT. V. 27 3833 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5Q0F Ki = 0.13 nM 9FA C29 H28 Cl N9 O4 C[C@@H]1CC....
2 5QTX Ki = 0.22 nM QLD C30 H32 Cl N9 O5 CCOC(=O)[C....
3 5QQO Ki = 17 nM NRJ C28 H28 Cl N5 O5 COC(=O)Nc1....
4 4TY6 Ki = 30 nM 39D C26 H31 N5 O2 c1ccc(cc1)....
5 4X6N Ki = 1.5 nM 3Y5 C27 H23 Cl2 N11 O c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5Q0F Ki = 0.13 nM 9FA C29 H28 Cl N9 O4 C[C@@H]1CC....
2 5QTX Ki = 0.22 nM QLD C30 H32 Cl N9 O5 CCOC(=O)[C....
3 5QQO Ki = 17 nM NRJ C28 H28 Cl N5 O5 COC(=O)Nc1....
4 4TY6 Ki = 30 nM 39D C26 H31 N5 O2 c1ccc(cc1)....
5 4X6N Ki = 1.5 nM 3Y5 C27 H23 Cl2 N11 O c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5Q0F Ki = 0.13 nM 9FA C29 H28 Cl N9 O4 C[C@@H]1CC....
2 5QTX Ki = 0.22 nM QLD C30 H32 Cl N9 O5 CCOC(=O)[C....
3 5QQO Ki = 17 nM NRJ C28 H28 Cl N5 O5 COC(=O)Nc1....
4 4TY6 Ki = 30 nM 39D C26 H31 N5 O2 c1ccc(cc1)....
5 4X6N Ki = 1.5 nM 3Y5 C27 H23 Cl2 N11 O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3Y5; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 3Y5 1 1
2 3Y3 0.715517 0.90625
3 3YU 0.536232 0.861538
4 3Y4 0.454545 0.697368
5 39F 0.42446 0.808824
Similar Ligands (3D)
Ligand no: 1; Ligand: 3Y5; Similar ligands found: 5
No: Ligand Similarity coefficient
1 7P0 0.9100
2 5JM 0.8926
3 OTM 0.8919
4 R9B 0.8874
5 5SU 0.8871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Q0F; Ligand: 9FA; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5q0f.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5FAH 5VT 48.2143
2 1NFU RRP 49.5902
3 2BDG PBZ 49.7758
4 2BDG PBZ 49.7758
5 1UTJ ABN 50
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