Receptor
PDB id Resolution Class Description Source Keywords
4O0Y 2.2 Å EC: 2.7.11.1 BACK POCKET FLEXIBILITY PROVIDES GROUP-II PAK SELECTIVITY FO KINASE INHIBITORS HOMO SAPIENS PAK4 TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: BACK POCKET FLEXIBILITY PROVIDES GROUP II P21-ACTIV KINASE (PAK) SELECTIVITY FOR TYPE I 1/2 KINASE INHI J.MED.CHEM. V. 57 1033 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2OO A:601;
Valid;
none;
Ki = 0.06 uM
337.379 C17 H19 N7 O CCNc1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XVG 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PAK4 IN COMPLEX WITH INHIBITOR CZH226 HOMO SAPIENS ATP BINDING POCKET TRANSFERASE
Ref.: STRUCTURE-BASED DESIGN OF 6-CHLORO-4-AMINOQUINAZOLINE-2-CARBOXAMIDE DERIVATIV POTENT AND SELECTIVE P21-ACTIVATED KINASE 4 (PAK4) INHIBITORS. J. MED. CHEM. V. 61 265 2018
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 5VEF - M77 C14 H17 N3 O2 S c1cc2cnccc....
2 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
3 5VEE ic50 = 779 nM 981 C25 H23 Cl2 F N6 O CCN1c2c(cn....
4 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
5 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
6 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
7 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
8 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
9 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
10 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
11 2X4Z Ki = 18.7 nM X4Z C25 H28 N8 O S Cc1nc2ccsc....
12 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
13 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
14 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 5VEF - M77 C14 H17 N3 O2 S c1cc2cnccc....
2 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
3 5VEE ic50 = 779 nM 981 C25 H23 Cl2 F N6 O CCN1c2c(cn....
4 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
5 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
6 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
7 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
8 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
9 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
10 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
11 2X4Z Ki = 18.7 nM X4Z C25 H28 N8 O S Cc1nc2ccsc....
12 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
13 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
14 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
15 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
16 4KS8 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
17 2F57 - 23D C19 H24 Cl N7 CCn1cnc2c1....
18 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
19 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
20 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
21 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
22 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
23 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
24 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
25 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
26 4ZJJ Kd = 9.9 nM 4OR C24 H29 Cl F N5 O CCN1c2ccc(....
27 5KBR ic50 = 260 nM IPW C22 H20 Cl N5 O c1cc(ccc1C....
28 4ZLO ic50 = 54 uM 4PV C18 H18 F2 N4 CN1CCN(CC1....
29 4ZJI Kd = 340 nM 4OQ C20 H22 Cl F N4 CCN1c2ccc(....
30 5DEY Ki = 3.7 nM 59T C25 H25 Cl N6 O3 Cc1cccc(n1....
31 3Q4Z - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 4ZY5 Ki = 26 nM 4T5 C17 H25 N7 c1cnc(nc1N....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 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 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
8 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
9 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
10 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
11 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
12 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
13 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
14 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
15 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
16 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
18 4O0R Ki = 0.036 uM X4Z C25 H28 N8 O S Cc1nc2ccsc....
19 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
20 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
21 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
22 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
23 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
24 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
25 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
26 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
28 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2OO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2OO 1 1
2 2OQ 0.43617 0.742424
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XVG; Ligand: 8FX; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 5xvg.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4O1P ANP 22.8669
2 6FYV 3NG 27.9863
3 5QIN J2V 28.3276
4 2QLU ADE 30.0341
5 3SRV S19 31.769
6 1BYG STU 33.813
7 5LPB ADP 34.471
8 5MJA 7O3 35.1536
9 4GJ3 0XP 35.4949
10 1O9U ADZ 36.5188
11 2A19 ANP 42.6056
12 1VJY 460 43.3447
13 2GU8 796 44.0273
14 4K33 ACP 44.3686
15 6FYL 3NG 44.3686
16 3SXS PP2 44.7761
17 6GIN IR2 45.0512
18 6GIN IR2 45.0512
19 2F2U M77 45.7338
20 2F2U M77 45.7338
21 4BHN BH9 46.4164
22 3TXO 07U 46.7577
23 1V0O INR 46.875
24 4UX9 ANP 47.099
25 4UX9 ANP 47.099
26 4UX9 ANP 47.099
27 4CFU 2WC 47.4403
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