Receptor
PDB id Resolution Class Description Source Keywords
5TKU 2.12 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(( CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXOT RIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PEYL )CARBAMATE HOMO SAPIENS HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF MACROCYCLIC FACTOR XIA IN DISCOVERY OF THE MACROCYCLIC AMIDE LINKER. J. MED. CHEM. V. 60 1060 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
EDO A:304;
A:312;
A:310;
A:308;
A:307;
A:313;
A:309;
A:311;
A:305;
A:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
7DK A:301;
 Valid;
 none;
 Ki = 0.16 nM
590.033 C28 H28 Cl N9 O4 COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WB6 2.35 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(11S)-11-({ CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-6-FLU1 ,3,4,10,11,13-HEXAHYDRO-2H-5,9:15,12-DI(AZENO)-1,13- BE NZODIAZACYCLOHEPTADECIN-18-YL]CARBAMATE HOMO SAPIENS HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MACROCYCLIC FACTOR XIA INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 4056 2017
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TKU Ki = 0.16 nM 7DK C28 H28 Cl N9 O4 COC(=O)Nc1....
2 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
3 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
4 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
5 5TKT Ki = 3.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
6 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
7 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
8 6TS5 ic50 = 0.003 uM NW2 C27 H29 N O5 CC(C)c1cc(....
9 6VLU Ki = 149.1 nM R2Y C27 H37 F2 N5 O2 CC(C)C[C@H....
10 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
11 4CRB Ki = 0.027 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
12 6TS6 ic50 = 0.004 uM NW5 C27 H26 N2 O4 CC(C)(C#N)....
13 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
14 5QTY Ki = 2.5 nM QLJ C32 H33 Cl N8 O5 CCOC(=O)[C....
15 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
16 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
17 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
18 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
19 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
20 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
21 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
22 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
23 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
24 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
25 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
26 6TS4 ic50 = 2.8 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
27 6USY Ki = 0.0004 uM QGS C28 H28 N2 O4 CC(C)c1cc(....
28 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
29 5QCL Ki = 11 nM BUY C27 H21 Cl N6 O4 c1ccc2c(c1....
30 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
31 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
32 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
33 5QTT Ki = 3.4 nM QEY C30 H29 Cl F N7 O4 C[C@@H]1CC....
34 6W50 Ki = 0.3 nM SWP C31 H29 Cl F2 N4 O4 C[C@@H]1CC....
35 5QQP Ki = 5.3 nM NR7 C29 H30 Cl N5 O4 COC(=O)Nc1....
36 6C0S Ki = 89 nM EEJ C31 H31 Cl2 N9 O4 CC(=O)N1CC....
37 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
38 5QCN Ki = 6 nM BVM C36 H34 Cl N7 O7 CCOC(=O)[C....
39 6VLV Ki = 5.33 nM R3A C19 H25 Cl N6 O4 S [H]/N=C(/N....
40 5QTV Ki = 1.1 nM QLS C28 H27 Cl F3 N9 O3 COC(=O)Nc1....
41 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
42 5QTW Ki = 0.46 nM QLM C29 H30 Cl N9 O5 COC(=O)[C@....
43 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
44 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
45 5QCM Ki = 110 nM BVJ C28 H23 Cl F N7 O4 COC(=O)Nc1....
70% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TKU Ki = 0.16 nM 7DK C28 H28 Cl N9 O4 COC(=O)Nc1....
2 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
3 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
4 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
5 5TKT Ki = 3.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
6 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
7 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
8 6TS5 ic50 = 0.003 uM NW2 C27 H29 N O5 CC(C)c1cc(....
9 6VLU Ki = 149.1 nM R2Y C27 H37 F2 N5 O2 CC(C)C[C@H....
10 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
11 4CRB Ki = 0.027 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
12 6TS6 ic50 = 0.004 uM NW5 C27 H26 N2 O4 CC(C)(C#N)....
13 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
14 5QTY Ki = 2.5 nM QLJ C32 H33 Cl N8 O5 CCOC(=O)[C....
15 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
16 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
17 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
18 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
19 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
20 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
21 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
22 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
23 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
24 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
25 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
26 6TS4 ic50 = 2.8 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
27 6USY Ki = 0.0004 uM QGS C28 H28 N2 O4 CC(C)c1cc(....
28 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
29 5QCL Ki = 11 nM BUY C27 H21 Cl N6 O4 c1ccc2c(c1....
30 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
31 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
32 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
33 5QTT Ki = 3.4 nM QEY C30 H29 Cl F N7 O4 C[C@@H]1CC....
34 6W50 Ki = 0.3 nM SWP C31 H29 Cl F2 N4 O4 C[C@@H]1CC....
35 5QQP Ki = 5.3 nM NR7 C29 H30 Cl N5 O4 COC(=O)Nc1....
36 6C0S Ki = 89 nM EEJ C31 H31 Cl2 N9 O4 CC(=O)N1CC....
37 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
38 5QCN Ki = 6 nM BVM C36 H34 Cl N7 O7 CCOC(=O)[C....
39 6VLV Ki = 5.33 nM R3A C19 H25 Cl N6 O4 S [H]/N=C(/N....
40 5QTV Ki = 1.1 nM QLS C28 H27 Cl F3 N9 O3 COC(=O)Nc1....
41 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
42 5QTW Ki = 0.46 nM QLM C29 H30 Cl N9 O5 COC(=O)[C@....
43 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
44 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
45 5QCM Ki = 110 nM BVJ C28 H23 Cl F N7 O4 COC(=O)Nc1....
46 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
47 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
48 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
49 6O1S - 7SD C23 H25 N7 O Cc1cc(nc(c....
50 6T7P Ki = 0.97 uM MU8 C26 H24 Cl N3 O3 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TKU Ki = 0.16 nM 7DK C28 H28 Cl N9 O4 COC(=O)Nc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7DK; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 7DK 1 1
2 9EY 0.95 0.986111
3 9FD 0.80916 0.947368
4 7DS 0.759399 0.972222
5 9FA 0.71223 0.906667
6 QLD 0.707143 0.897436
7 9ZM 0.701389 0.932432
8 7DL 0.597222 0.958333
9 QLM 0.59589 0.92
10 QLS 0.578231 0.932432
11 QLJ 0.50625 0.860759
Similar Ligands (3D)
Ligand no: 1; Ligand: 7DK; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3Y4 0.8710
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WB6; Ligand: 9ZM; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5wb6.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1NFU RRP 49.5902
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