Receptor
PDB id Resolution Class Description Source Keywords
4TY6 1.85 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-{2-[(1S)-1-({[TRA (AMINOMETHYL)CYCLOHEXYL]CARBONYL}AMINO)-2-PHENYLETHYL]-1H-IY L}BENZAMIDE HOMO SAPIENS HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PHENYLIMIDAZOLES AS POTENT AND SELECTIVE INHIBITORS COAGULATION FACTOR XIA WITH IN VIVO ANTITHROMBOTIC J.MED.CHEM. V. 57 9915 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:310;
A:306;
A:307;
A:304;
A:303;
A:305;
A:309;
A:308;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
39D A:301;
 Valid;
 none;
 Ki = 30 nM
445.557 C26 H31 N5 O2 c1ccc...
SO4 A:302;
 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
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: 39D; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 39D 1 1
2 39F 0.477876 0.709677
3 5SS 0.463636 0.716667
4 5ST 0.458716 0.701754
Similar Ligands (3D)
Ligand no: 1; Ligand: 39D; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3Y3 0.8600
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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