Receptor
PDB id Resolution Class Description Source Keywords
6CQF 2.25 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HPK1 IN COMPLEX AN INHIBITOR G1858 HOMO SAPIENS PROTEIN KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: HEMATOPOIETIC PROGENITOR KINASE-1 STRUCTURE IN A DOMAIN-SWAPPED DIMER. STRUCTURE V. 27 125 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F97 A:301;
Valid;
none;
ic50 = 0.0045 uM
428.482 C21 H26 F2 N8 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CQF 2.25 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HPK1 IN COMPLEX AN INHIBITOR G1858 HOMO SAPIENS PROTEIN KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: HEMATOPOIETIC PROGENITOR KINASE-1 STRUCTURE IN A DOMAIN-SWAPPED DIMER. STRUCTURE V. 27 125 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 6NFY Kd = 16 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
2 6CQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
4 6NG0 Ki = 10 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 6NFY Kd = 16 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
2 6CQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
4 6NG0 Ki = 10 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 6NFY Kd = 16 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
2 6CQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
4 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
5 5VEE ic50 = 779 nM 981 C25 H23 Cl2 F N6 O CCN1c2c(cn....
6 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
7 6WLY - ARG LYS LYS ARG TYR THR VAL VAL GLY ASN n/a n/a
8 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
9 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
10 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
11 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
12 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
13 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
14 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
15 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
16 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
17 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 6YG5 - IHH C22 H19 N7 c1ccc2c(c1....
19 6YZ4 - 1E8 C25 H24 N6 O2 C=CC(=O)N1....
20 6YG4 - SU9 C13 H11 N3 O2 COc1ccc2c(....
21 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
22 4O0R Ki = 0.036 uM 7KC C25 H30 N8 O S Cc1nc2ccsc....
23 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
24 3ALN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
25 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
26 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
27 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
28 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
29 3ZLY ic50 = 300 uM YSO C8 H6 N4 c1cc(c2c(c....
30 3ZLS ic50 = 39.4 uM 92P C9 H8 N2 O2 COC(=O)c1c....
31 3ZLW ic50 = 198 uM MT8 C13 H15 N O2 C[C@]1(CCN....
32 3ZLX ic50 = 157 uM 5EZ C14 H15 Cl N2 O2 c1c2c(cc(c....
33 1S9J - BBM C16 H13 Br F3 I N2 O4 c1cc(c(cc1....
34 3EQH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 3E8N ic50 = 19 nM VRA C19 H20 F3 I N2 O5 S COc1cc(c(c....
36 3EQG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 3ZM4 ic50 = 1.1 uM 22T C13 H13 Cl N2 O2 c1c2c(cc(c....
38 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
39 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
40 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
41 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F97; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 F97 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: F97; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CQF; Ligand: F97; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 6cqf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3SRV S19 30.3249
2 2XVD AS6 32.6599
3 5LPB ADP 33.7838
4 4CLI 5P8 34.3434
5 6X3N 5WE 38.0074
6 6X3N ULV 38.0074
7 1UNH IXM 38.6986
8 1JPA ANP 38.7205
9 5CEO 50D 39.0572
10 2H8H H8H 40.7407
11 2A19 ANP 45.0704
12 3SLS ANP 49.1582
Pocket No.: 2; Query (leader) PDB : 6CQF; Ligand: F97; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6cqf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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