Protein profile

PA2498

hypothetical protein

Genome: NC_002516.2

Gene: PA2498 Structure source: AlphaFold UniProt Q9I0Y4

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Amino acids 210

Annotations 1

Features 39

PDB binders 107

Druggability 0.558

Overview

Basic information about this protein and its source genome.

Accession: PA2498
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2498
Status: annotated
Amino acids: 210
Structure source: AlphaFold

GO:0005515 Binding to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.187
Human E-value: 7.06e-07
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Unknown

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.558

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0005515 Binding to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

39 records

Show feature table

Start	End	DB	Term	Name
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
47	79	ProSiteProfiles	PS50088	Ankyrin repeat profile.
47	79	InterPro	IPR002110	Ankyrin repeat
113	145	ProSiteProfiles	PS50088	Ankyrin repeat profile.
113	145	InterPro	IPR002110	Ankyrin repeat
47	78	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
15	210	PANTHER	PTHR23206	MASK PROTEIN
146	183	ProSiteProfiles	PS50088	Ankyrin repeat profile.
146	183	InterPro	IPR002110	Ankyrin repeat
184	210	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
17	78	Pfam	PF12796	Ankyrin repeats (3 copies)
17	78	InterPro	IPR002110	Ankyrin repeat
90	182	Pfam	PF12796	Ankyrin repeats (3 copies)
90	182	InterPro	IPR002110	Ankyrin repeat
113	145	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
2	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
23	210	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
14	210	Gene3D	G3DSA:1.25.40.20	-
14	210	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
1	1	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
184	210	ProSiteProfiles	PS50088	Ankyrin repeat profile.
184	210	InterPro	IPR002110	Ankyrin repeat
47	76	SMART	SM00248	ANK_2a
47	76	InterPro	IPR002110	Ankyrin repeat
146	180	SMART	SM00248	ANK_2a
146	180	InterPro	IPR002110	Ankyrin repeat
80	109	SMART	SM00248	ANK_2a
80	109	InterPro	IPR002110	Ankyrin repeat
113	142	SMART	SM00248	ANK_2a
113	142	InterPro	IPR002110	Ankyrin repeat
14	43	SMART	SM00248	ANK_2a
14	43	InterPro	IPR002110	Ankyrin repeat
14	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
18	209	SUPERFAMILY	SSF48403	Ankyrin repeat
18	209	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
167	181	PRINTS	PR01415	Ankyrin repeat signature
167	181	InterPro	IPR002110	Ankyrin repeat
114	129	PRINTS	PR01415	Ankyrin repeat signature
114	129	InterPro	IPR002110	Ankyrin repeat

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2498	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.558

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

257 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0E0	5C5P	Q9H2K2	273.3 Da LogP 1.99 TPSA 62.3	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2`
15Z	4HLF	Q9H2K2	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3ccc(cc3O2)O)O)O`
16I	4BUV	Q9H2K2	347.4 Da LogP 3.90 TPSA 74.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4`
1TC	5ADT	Q9H2K2	484.0 Da LogP 4.38 TPSA 102.7	✓ Ro5	✓ Clean	`Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)…`
1UR	4L09	Q9H2K2	266.3 Da LogP 3.16 TPSA 67.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)O`
1UT	4L0B	Q9H2K2	265.3 Da LogP 3.53 TPSA 33.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2`
1UW	4L0I	Q9H2K2	294.3 Da LogP 3.64 TPSA 56.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2`
1UZ	4L0S	Q9H2K2	247.3 Da LogP 3.33 TPSA 54.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N`
1V1	4L0V	Q9H2K2	256.7 Da LogP 4.11 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Cl`
1V4	4L2G	Q9H2K2	240.2 Da LogP 3.60 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)F`
1V8	4L2K	Q9H2K2	266.3 Da LogP 3.19 TPSA 48.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc4c(c3)OCO4`
1VF	4L32	Q9H2K2	348.4 Da LogP 2.85 TPSA 53.8	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3`
1VG	4L34	Q9H2K2	290.3 Da LogP 2.64 TPSA 84.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4`
20D	4HLH	Q9H2K2	240.2 Da LogP 3.60 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)F`
25A	6M11	A5H025	1005.6 Da LogP -3.50 TPSA 495.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
25L	4O1O	A5H025	1165.6 Da LogP -3.26 TPSA 588.8	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
27F	4BU8	Q9H2K2	247.3 Da LogP 2.46 TPSA 69.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N`
27K	7DTS	A5H025	194.2 Da LogP 2.35 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(cc1)O`
28C	4M7B	Q9H2K2	269.3 Da LogP 1.79 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O`
31F	4BUT	Q9H2K2	301.3 Da LogP 1.24 TPSA 105.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S(=O)(=O)N`
32F	4BUS	Q9H2K2	296.3 Da LogP 2.05 TPSA 92.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O`
32X	4PNQ	Q9H2K2	160.2 Da LogP 1.04 TPSA 55.4	✓ Ro5	✓ Clean	`c1cc2c(c(c1)N)CC=NC2=O`
32Y	4PNS	Q9H2K2	287.1 Da LogP 1.98 TPSA 56.2	✓ Ro5	✓ Clean	`c1cc2c(c(c1N)I)C=CC(=O)O2`
32Z	4TK0	Q9H2K2	302.4 Da LogP 2.62 TPSA 41.6	✓ Ro5	✓ Clean	`c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O`
33E	4TKI	Q9H2K2	292.0 Da LogP 1.30 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)[N+](=O)[O-])I`
3AB	4PML	Q9H2K2	136.2 Da LogP 0.37 TPSA 69.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)C(=O)N`
3GN	4TJY	Q9H2K2	244.3 Da LogP 1.26 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N`
431	4HLK	Q9H2K2	236.3 Da LogP 3.77 TPSA 30.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2`
495	4J1Z	Q9H2K2	180.6 Da LogP 1.58 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NN=C2Cl`
4XP	5BXO	Q9H2K2	206.3 Da LogP 0.12 TPSA 61.4	✓ Ro5	✓ Clean	`Cn1cc(nn1)CCCc2cn(nn2)C`
4XQ	5BXU	Q9H2K2	290.4 Da LogP 2.65 TPSA 61.4	✓ Ro5	✓ Clean	`CCCn1cc(nn1)CCCCCc2cn(nn2)CCC`
5NN	4UVZ	Q9H2K2	236.3 Da LogP 2.78 TPSA 58.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2`
5WW	4UVO	Q9H2K2	266.3 Da LogP 2.79 TPSA 68.1	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2`
90P	5V9J	Q9H9B1	427.6 Da LogP 4.31 TPSA 62.8	✓ Ro5	✓ Clean	`CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)…`
91F	4BUA	Q9H2K2	268.3 Da LogP 3.31 TPSA 45.8	✓ Ro5	✓ Clean	`CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
97H	5NT0	Q9H2K2	237.3 Da LogP 2.17 TPSA 71.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)N`
97K	5NSX	Q9H2K2	262.3 Da LogP 2.47 TPSA 74.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4`
97Z	5NT4	Q9H2K2	307.4 Da LogP 2.43 TPSA 58.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4`
9A8	5NUT	Q9H2K2	280.3 Da LogP 3.38 TPSA 55.0	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9AN	5NVC	Q9H2K2	238.2 Da LogP 2.30 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)O`
9AQ	5NVE	Q9H2K2	266.3 Da LogP 2.99 TPSA 55.0	✓ Ro5	✓ Clean	`CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9AW	5NVF	Q9H2K2	299.3 Da LogP 3.65 TPSA 58.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)c4ccccn4`
9B2	5NVH	Q9H2K2	305.4 Da LogP 3.58 TPSA 49.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4`
9C5	5NWB	Q9H2K2	295.3 Da LogP 2.02 TPSA 69.2	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9C8	5NWD	Q9H2K2	293.4 Da LogP 3.44 TPSA 49.0	✓ Ro5	✓ Clean	`CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9CB	5NWG	Q9H2K2	329.8 Da LogP 2.67 TPSA 69.2	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl`
9CE	5NWC	Q9H2K2	237.3 Da LogP 2.17 TPSA 71.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N`
9D5	5NXE	Q9H2K2	297.4 Da LogP 1.97 TPSA 64.6	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2`
9HG	5VSF	Q9H9B1	399.5 Da LogP 3.53 TPSA 62.8	✓ Ro5	✓ Clean	`CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC`
9HJ	5VSD	Q9H9B1	373.5 Da LogP 3.00 TPSA 62.8	✓ Ro5	✓ Clean	`CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC`
A63	4L10	Q9H2K2	252.3 Da LogP 3.47 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=CC(=O)c3ccccc3O2`
A73	4KZU	Q9H2K2	301.1 Da LogP 4.22 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br`
ACP	4OAV	Q05823	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AGI	4HKK	Q9H2K2	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O`
AJ2	3W51	Q9H2K2	159.2 Da LogP 2.25 TPSA 33.1	✓ Ro5	✓ Clean	`Cc1cc(nc2c1cccc2)O`
AKG	2Y0I	Q9H2K2	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
ANP	4O1P	A5H025	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
B49	6M11	A5H025	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
BPU	3P0N	Q9H2K2	263.1 Da LogP 2.54 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc2n(c1)-c3ccc(cc3NC2=O)Br`
BWC	6M13	A5H025	396.5 Da LogP 3.09 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4…`
CDJ	4UVN	Q9H2K2	270.7 Da LogP 3.43 TPSA 58.9	✓ Ro5	✓ Clean	`c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl`
CNQ	4TJU	Q9H2K2	283.7 Da LogP 3.05 TPSA 68.9	✓ Ro5	✓ Clean	`c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N`
DFL	4KZQ	Q9H2K2	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C[C@H](O2)c3ccc(cc3)O`
DRL	4PNL	Q9H2K2	182.2 Da LogP 0.87 TPSA 45.8	✓ Ro5	✓ Clean	`CC1=NC2=C(CSCC2)C(=O)N1`
E11	3MO0	Q9H9B1	478.6 Da LogP 4.09 TPSA 74.8	✓ Ro5	✓ Clean	`CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4…`
E67	3MO2	Q9H9B1	549.8 Da LogP 4.59 TPSA 100.8	1 viol.	✓ Clean	`CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4…`
E9L	4UX4	Q9H2K2	251.3 Da LogP 1.18 TPSA 33.9	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C`
F08	4L31	Q9H2K2	280.3 Da LogP 3.25 TPSA 56.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2`
F33	4BUW	Q9H2K2	307.3 Da LogP 2.55 TPSA 75.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOC4=O`
F35	4BUX	Q9H2K2	334.3 Da LogP 1.64 TPSA 95.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CN4C(=O)CNC4=O`
F36	4BUF	Q9H2K2	264.3 Da LogP 2.79 TPSA 62.8	✓ Ro5	✓ Clean	`CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
F37	4BUY	Q9H2K2	334.3 Da LogP 1.64 TPSA 103.9	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=…`
F38	4BUU	Q9H2K2	315.4 Da LogP 1.38 TPSA 105.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CS(=O)(=O)N`
F70	4L33	Q9H2K2	305.3 Da LogP 3.14 TPSA 80.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N`
G1O	4UVT	Q9H2K2	174.2 Da LogP 1.42 TPSA 58.9	✓ Ro5	✓ Clean	`CC1=CNC(=O)c2c1c(ccc2)N`
GN5	5AL1	Q9H2K2	281.4 Da LogP 3.23 TPSA 54.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2`
H2W	4UVX	Q9H2K2	273.7 Da LogP 3.99 TPSA 32.9	✓ Ro5	✓ Clean	`c1cc2c(c(c1)F)C=C(NC2=O)c3ccc(cc3)Cl`
IQD	4PNT	Q9H2K2	161.2 Da LogP 1.16 TPSA 49.7	✓ Ro5	✓ Clean	`c1cc2c(c(c1)O)CC=NC2=O`
J60	6M12	A5H025	414.9 Da LogP 3.85 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC…`
JDG	6MBO	Q9H9B1	523.8 Da LogP 5.44 TPSA 61.7	2 viol.	✓ Clean	`CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC…`
JPZ	4PNN	Q9H2K2	146.1 Da LogP 0.92 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N=CN2`
JQF	4BUE	Q9H2K2	321.4 Da LogP 3.57 TPSA 74.8	✓ Ro5	✓ Clean	`CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
KC8	5OWS	Q9H2K2	320.4 Da LogP 2.12 TPSA 86.9	✓ Ro5	✓ Clean	`C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3`
KK6	7CE4	Q9H2K2	552.6 Da LogP 5.65 TPSA 94.8	2 viol.	✓ Clean	`COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=…`
LDR	4AVU	Q9H2K2	195.2 Da LogP 2.68 TPSA 32.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)-c3ccccc3NC2=O`
LU2	4HKN	Q9H2K2	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`
M3F	3MHJ	Q9H2K2	278.2 Da LogP 3.40 TPSA 45.8	✓ Ro5	✓ Clean	`Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F`
MYC	7ELW	A5H025	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O`
NCA	3U9H	Q9H2K2	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
NGJ	4UVP	Q9H2K2	188.2 Da LogP 1.67 TPSA 58.9	✓ Ro5	✓ Clean	`CCC1=Cc2c(cccc2N)C(=O)N1`
NKI	5AKW	Q9H2K2	258.7 Da LogP 3.19 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl`
NNF	3P0P	Q9H2K2	288.3 Da LogP 1.54 TPSA 52.2	✓ Ro5	✓ Clean	`CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F`
NNL	3P0Q	Q9H2K2	287.8 Da LogP 2.74 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1cc(c2nncn2n1)NCCc3ccc(cc3)Cl`
NU1	4PNM	Q9H2K2	176.2 Da LogP 0.94 TPSA 66.0	✓ Ro5	✓ Clean	`CC1=Nc2c(cccc2O)C(=O)N1`
NYJ	4UVW	Q9H2K2	249.3 Da LogP 3.81 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C`
O53	5AL2	Q9H2K2	267.3 Da LogP 3.06 TPSA 54.0	✓ Ro5	✓ Clean	`CC(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2`
P4L	3MHK	Q9H2K2	245.3 Da LogP 2.03 TPSA 58.9	✓ Ro5	✓ Clean	`c1ccnc(c1)c2nc3c(c(n2)O)CSCC3`
PE8	3TWR	Q9H2K2	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
PUP	4OAV	Q05823	520.3 Da LogP -3.47 TPSA 256.5	3 viol.	✓ Clean	`C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)OC[C@@H]2[…`
QNS	5ADS	Q9H2K2	468.9 Da LogP 4.67 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)…`
QS5	5ADR	Q9H2K2	448.5 Da LogP 4.33 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccc(o1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CCOCC3)c4cc…`
R4E	4UVS	Q9H2K2	230.3 Da LogP 2.84 TPSA 58.9	✓ Ro5	✓ Clean	`CCCCCC1=Cc2c(cccc2N)C(=O)N1`
SGW	4UVY	Q9H2K2	285.7 Da LogP 3.86 TPSA 42.1	✓ Ro5	✓ Clean	`COc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl`
U1T	4UVU	Q9H2K2	318.4 Da LogP 4.10 TPSA 36.1	✓ Ro5	✓ Clean	`Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4`
UHB	4BJ9	Q9H2K2	537.5 Da LogP -1.95 TPSA 201.1	2 viol.	✓ Clean	`c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H](…`
W2E	4BUI	Q9H2K2	280.3 Da LogP 2.38 TPSA 72.0	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
W8L	4UVV	Q9H2K2	269.7 Da LogP 4.16 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
Q28	Q9H2K2	10.00	477.5 Da LogP 4.60 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4c…`
CHEMBL402676	Q05823	9.89	1019.7 Da LogP -3.19 TPSA 495.7	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL5837355	Q9H2K2	9.72	421.5 Da LogP 2.35 TPSA 100.9	✓ Ro5	✓ Clean	`C[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2cc…`
CHEMBL4098188	Q9H2K2	9.70	463.5 Da LogP 4.29 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc…`
CHEMBL5855831	Q9H2K2	9.68	434.5 Da LogP 3.34 TPSA 88.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3cc4ccccc4c(=O)…`
CHEMBL214603	Q05823	9.62	1179.6 Da LogP -2.96 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL6045415	Q9H2K2	9.62	420.5 Da LogP 2.95 TPSA 88.1	✓ Ro5	✓ Clean	`C[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1cc2cc…`
CHEMBL4638701	Q9H2K2	9.52	494.6 Da LogP 2.66 TPSA 98.0	✓ Ro5	✓ Clean	`O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2…`
CHEMBL5834126	Q9H2K2	9.49	503.6 Da LogP 4.10 TPSA 109.4	1 viol.	✓ Clean	`COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4cccc…`
CHEMBL6016605	Q9H2K2	9.43	435.5 Da LogP 2.74 TPSA 101.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccccc4c(=O)…`
CHEMBL3110106	Q9H2K2	9.40	483.0 Da LogP 4.44 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=…`
CHEMBL6065828	Q9H2K2	9.40	463.6 Da LogP 3.37 TPSA 100.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc…`
CHEMBL3817920	Q05823	9.35	1247.8 Da LogP -3.83 TPSA 569.1	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL5841231	Q9H2K2	9.35	449.6 Da LogP 3.39 TPSA 101.0	✓ Ro5	✓ Clean	`CC(C)n1cc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4ccccc…`
CHEMBL5884709	Q9H2K2	9.35	475.5 Da LogP 3.70 TPSA 120.4	✓ Ro5	✓ Clean	`CC(C)(CC(=O)N1CCC(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1…`
CHEMBL4101890	Q9H2K2	9.32	428.5 Da LogP 3.49 TPSA 78.8	✓ Ro5	✓ Clean	`Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc…`
CHEMBL4458129	Q9H2K2	9.30	312.3 Da LogP 3.27 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12`
CHEMBL6047257	Q9H2K2	9.30	489.6 Da LogP 3.79 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccc…`
CHEMBL5923633	Q9H2K2	9.28	449.6 Da LogP 2.98 TPSA 100.9	✓ Ro5	✓ Clean	`CC(C)[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1n…`
CHEMBL6023848	Q9H2K2	9.26	475.5 Da LogP 3.62 TPSA 120.4	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(C[C@H](C)CC(=O)N3CCC(C(=O)c4…`
CHEMBL5764831	Q9H2K2	9.25	489.6 Da LogP 3.79 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4cccc…`
CHEMBL6064168	Q9H2K2	9.24	448.5 Da LogP 3.12 TPSA 95.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)N(C)CCc3nc4ccccc4c(=O)[…`
CHEMBL5758459	Q9H2K2	9.21	489.6 Da LogP 4.01 TPSA 120.4	✓ Ro5	✓ Clean	`Cc1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccccc4c(=O)…`
CHEMBL5979326	Q9H2K2	9.20	489.6 Da LogP 3.71 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c…`
CHEMBL405496	Q05823	9.17	1179.6 Da LogP -2.96 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)…`
CHEMBL384725	Q05823	9.15	1019.7 Da LogP -3.19 TPSA 495.7	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](…`
CHEMBL4567515	Q9H2K2	9.15	373.9 Da LogP 3.93 TPSA 57.8	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12.…`
CHEMBL5782285	Q9H2K2	9.14	420.5 Da LogP 2.95 TPSA 88.1	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1cc2c…`
CHEMBL5864147	Q9H2K2	9.08	434.5 Da LogP 2.78 TPSA 104.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)NCCc3nc4ccccc4c(=O)[nH]…`
CHEMBL6041918	Q9H2K2	9.06	503.6 Da LogP 4.32 TPSA 120.4	1 viol.	✓ Clean	`Cc1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C)cccc4c(…`
CHEMBL427600	Q05921	9.05	1414.8 Da LogP -4.20 TPSA 697.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[…`
CHEMBL5199558	Q9H2K2	9.05	282.3 Da LogP 2.83 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12`
CHEMBL5274873	Q9H2K2	9.05	283.3 Da LogP 2.23 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn12`
CHEMBL3966355	Q9H2K2	9.00	506.6 Da LogP 2.11 TPSA 104.8	1 viol.	✓ Clean	`COc1ccc2c(c1)CC1(CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3…`
CHEMBL5812628	Q9H2K2	9.00	489.6 Da LogP 3.71 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@H](C)Cc3nc4c(…`
CHEMBL5968355	Q9H2K2	9.00	433.5 Da LogP 2.49 TPSA 101.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)C2CCN(C(=O)CC3(Cc4nc5ccccc5c(=O)[nH]…`
CHEMBL4095003	Q9H2K2	8.96	468.9 Da LogP 4.01 TPSA 118.1	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3…`
CHEMBL424746	Q05921	8.89	1414.8 Da LogP -4.20 TPSA 697.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[…`
CHEMBL5191361	Q9H9B1	8.89	591.8 Da LogP 3.91 TPSA 115.3	1 viol.	✓ Clean	`COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4c…`
CHEMBL4588170	Q9H2K2	8.85	294.4 Da LogP 3.13 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12`
CHEMBL4551200	Q9H2K2	8.82	356.4 Da LogP 3.28 TPSA 75.2	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc…`
CHEMBL5279709	Q9H2K2	8.82	300.4 Da LogP 3.19 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12`
CHEMBL5171820	Q9H9B1	8.80	543.7 Da LogP 3.12 TPSA 115.3	1 viol.	✓ Clean	`COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(C(C)…`
CHEMBL3589282	Q9H2K2	8.77	270.3 Da LogP 2.43 TPSA 45.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1`
CHEMBL4584689	Q9H2K2	8.74	352.4 Da LogP 2.79 TPSA 52.2	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc…`
CHEMBL5896291	Q9H2K2	8.72	421.5 Da LogP 2.35 TPSA 100.9	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2c…`
1DY	Q9H2K2	8.70	442.5 Da LogP 3.76 TPSA 113.2	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C…`
CHEMBL1163094	Q05921	8.70	1128.7 Da LogP -0.67 TPSA 642.0	3 viol.	Alert	`[N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O…`
CHEMBL2368698	Q05921	8.70	1498.9 Da LogP -0.55 TPSA 845.6	3 viol.	Alert	`[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O…`
CHEMBL2431805	Q9H2K2	8.70	312.3 Da LogP 3.25 TPSA 45.8	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2`
CHEMBL3099716	Q9H2K2	8.70	443.6 Da LogP 5.12 TPSA 94.2	1 viol.	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4…`
CHEMBL5901131	Q9H2K2	8.70	489.6 Da LogP 4.01 TPSA 120.4	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(CC(C)(C)CC(=O)N3CCC(C(=O)c4c…`
CHEMBL5752439	Q9H2K2	8.68	503.6 Da LogP 4.10 TPSA 109.4	1 viol.	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C…`
CHEMBL5762467	Q9H2K2	8.68	435.5 Da LogP 2.57 TPSA 101.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)COCc3nc4ccccc4c(=O)[nH]…`
XAV	Q9H2K2	8.68	312.3 Da LogP 3.66 TPSA 46.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F`
CHEMBL4450725	Q9H2K2	8.66	351.4 Da LogP 3.85 TPSA 49.0	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCN(C)CC4)cc3)nc…`
CHEMBL5981035	Q9H2K2	8.66	422.5 Da LogP 1.85 TPSA 104.2	✓ Ro5	✓ Clean	`CN(CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCC(C(=O)c2cn…`
CHEMBL4452246	Q9H2K2	8.64	358.5 Da LogP 1.89 TPSA 61.5	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1`
CHEMBL601938	Q05823	8.64	1268.9 Da LogP -4.12 TPSA 604.1	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL3818262	Q05823	8.62	1245.9 Da LogP -5.00 TPSA 589.3	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL3110119	Q9H2K2	8.60	479.6 Da LogP 4.02 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c…`
CHEMBL3895038	Q9H2K2	8.60	516.5 Da LogP 1.97 TPSA 104.8	1 viol.	✓ Clean	`COc1ccc2c(c1)CC1(CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3…`
CHEMBL591446	Q05823	8.60	1348.9 Da LogP -4.01 TPSA 650.6	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL4453770	Q9H2K2	8.59	358.5 Da LogP 1.89 TPSA 61.5	✓ Ro5	Alert	`COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1`
CHEMBL4646640	Q9H2K2	8.59	482.9 Da LogP 4.00 TPSA 111.4	✓ Ro5	✓ Clean	`O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl…`
CHEMBL3819183	Q05823	8.57	1325.8 Da LogP -4.88 TPSA 635.8	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL2441082	Q9H9B1	8.55	546.7 Da LogP 5.02 TPSA 66.0	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2…`
CHEMBL4454164	Q9H2K2	8.55	354.4 Da LogP 2.75 TPSA 61.0	✓ Ro5	✓ Clean	`O=c1[nH]c(N2CCC3(CC2)CNc2cccc(F)c23)nc2c1CCCC2`
CHEMBL5269897	Q9H2K2	8.54	286.3 Da LogP 2.66 TPSA 57.5	✓ Ro5	✓ Clean	`CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1`
CHEMBL125244	Q9H2K2	8.52	252.3 Da LogP 3.02 TPSA 66.2	✓ Ro5	✓ Clean	`Cc1cccc2c(O)nc(-c3ccc(O)cc3)nc12`
CHEMBL3918110	Q9H2K2	8.52	480.6 Da LogP 1.86 TPSA 104.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4…`
CHEMBL4533577	Q9H2K2	8.48	372.4 Da LogP 2.89 TPSA 61.0	✓ Ro5	✓ Clean	`O=c1[nH]c(N2CCC3(CC2)CNc2cc(F)cc(F)c23)nc2c1CCC…`
CHEMBL541203	Q9H2K2	8.48	251.3 Da LogP 2.89 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1cccc2c(O)nc(-c3ccc(N)cc3)nc12`
CHEMBL5809821	Q9H2K2	8.48	475.5 Da LogP 3.70 TPSA 120.4	✓ Ro5	✓ Clean	`CC(C)(CC(=O)N1CCC(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1…`
CHEMBL4585076	Q9H2K2	8.47	440.5 Da LogP 2.39 TPSA 89.5	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(N3CCC4(CC3)C(=O)N(CCO)c3cc(F…`
CHEMBL5284314	Q9H2K2	8.46	304.3 Da LogP 2.80 TPSA 57.5	✓ Ro5	✓ Clean	`CC(C)(O)c1ccc(-c2cn3c(F)c(F)cc3c(=O)[nH]2)cc1`
CHEMBL414569	Q05921	8.44	1414.8 Da LogP -4.20 TPSA 697.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@H]2[C…`
CHEMBL4586580	Q9H2K2	8.44	296.3 Da LogP 4.03 TPSA 45.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1`
CHEMBL4633567	Q9H2K2	8.44	480.9 Da LogP 3.72 TPSA 118.1	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2C12CC(c3nnc(-c4ccncn4)…`
CHEMBL3805627	Q9H2K2	8.41	419.5 Da LogP 2.60 TPSA 103.5	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)…`
CHEMBL3889537	Q9H2K2	8.40	494.6 Da LogP 2.24 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CN1CCC2(CC1)Cc1cc(F)ccc1C2=O)N(Cc1nc2c(c(=O…`
CHEMBL410213	Q05823	8.40	1207.7 Da LogP -2.34 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL5286471	Q9H2K2	8.40	300.4 Da LogP 3.94 TPSA 46.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(-c2nc(O)c3c(n2)CCSC3)cc1`
CHEMBL578227	Q9H9B1	8.40	414.6 Da LogP 2.29 TPSA 66.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC`
CHEMBL3110117	Q9H2K2	8.39	475.6 Da LogP 4.30 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL2058766	Q05823	8.38	1348.9 Da LogP -4.27 TPSA 650.6	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2…`
CHEMBL5176874	Q9H2K2	8.38	634.7 Da LogP 4.90 TPSA 136.7	1 viol.	✓ Clean	`COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[…`
CHEMBL5797622	Q9H2K2	8.36	449.6 Da LogP 3.39 TPSA 101.0	✓ Ro5	✓ Clean	`CC(C)n1cc(C(=O)C2CCN(C(=O)C[C@H](C)Cc3nc4ccccc4…`
CHEMBL4449621	Q9H2K2	8.33	368.4 Da LogP 2.28 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1Nc2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)…`
CHEMBL5968450	Q9H2K2	8.33	517.6 Da LogP 4.41 TPSA 109.4	1 viol.	✓ Clean	`COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C)…`
CHEMBL2381934	Q9H2K2	8.32	443.5 Da LogP 5.25 TPSA 71.5	1 viol.	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cccc4cccnc3…`
CHEMBL4538780	Q9H2K2	8.32	358.5 Da LogP 1.89 TPSA 61.5	✓ Ro5	✓ Clean	`COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1`
CHEMBL4441837	Q9H2K2	8.31	384.9 Da LogP 2.79 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1Nc2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3…`
CHEMBL4641515	Q9H2K2	8.31	431.9 Da LogP 3.45 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl…`
CHEMBL3916481	Q9H2K2	8.30	474.5 Da LogP 2.03 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)C…`
CHEMBL3968203	Q9H2K2	8.30	439.9 Da LogP 5.44 TPSA 67.3	1 viol.	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(Cl)…`
CHEMBL5410724	Q9H9B1	8.30	482.6 Da LogP 3.16 TPSA 83.1	✓ Ro5	✓ Clean	`C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3C…`
CHEMBL5764304	Q9H2K2	8.30	461.6 Da LogP 4.11 TPSA 92.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)CCC(C)(C)c3nc4ccccc4c(=…`
CHEMBL3763870	Q9H2K2	8.29	265.3 Da LogP 3.51 TPSA 42.1	✓ Ro5	✓ Clean	`COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12`
CHEMBL6034687	Q9H2K2	8.28	488.6 Da LogP 4.07 TPSA 86.4	✓ Ro5	✓ Clean	`CN(C)Cc1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccccc…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100492196	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H](…`
ZINC100492202	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC135411	1.000	264.3 Da LogP 4.58 TPSA 30.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1`
ZINC136154	1.000	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Sc2ccc(O)cc2)cc1`
ZINC13650200	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC16193	1.000	287.1 Da LogP 1.98 TPSA 56.2	✓ Ro5	✓ Clean	`Nc1ccc2oc(=O)ccc2c1I`
ZINC205289852	1.000	282.3 Da LogP 2.83 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12`
ZINC205994753	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994774	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC2483738	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=…`
ZINC254438551	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H]4C…`
ZINC25958	1.000	323.4 Da LogP 2.98 TPSA 56.9	✓ Ro5	✓ Clean	`CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1`
ZINC27723577	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC33963533	1.000	292.0 Da LogP 1.30 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(I)c([N+](=O)[O-])c1`
ZINC36382102	1.000	490.7 Da LogP 3.87 TPSA 66.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)…`
ZINC36470974	1.000	244.3 Da LogP 1.26 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1`
ZINC38192471	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N…`
ZINC38192472	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](…`
ZINC3874317	1.000	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4217451	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N…`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5127754	1.000	298.4 Da LogP 3.24 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCC3`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC57922	1.000	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2ccccc21`
ZINC57923	1.000	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2ccccc21`
ZINC6831450	1.000	280.4 Da LogP 3.84 TPSA 41.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1`
ZINC6831451	1.000	280.4 Da LogP 3.84 TPSA 41.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1`
ZINC72318110	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]…`
ZINC84610155	1.000	244.3 Da LogP 1.26 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1`
ZINC8610413	1.000	263.1 Da LogP 2.54 TPSA 37.3	✓ Ro5	✓ Clean	`O=c1[nH]c2cc(Br)ccc2n2cccc12`
ZINC915717	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@@H]4C…`
ZINC95644684	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]…`
ZINC95837048	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H…`
ZINC95837050	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1…`
ZINC95921314	1.000	329.4 Da LogP 2.98 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1`
ZINC97974638	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4…`
ZINC46703258	0.978	312.4 Da LogP 3.63 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCCC3`
ZINC46702716	0.956	284.3 Da LogP 2.85 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCC3`
ZINC1568931	0.897	208.3 Da LogP 2.74 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1ccc(O)cc1`
ZINC36382580	0.877	485.7 Da LogP 2.62 TPSA 69.2	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCC…`
ZINC1568932	0.867	236.3 Da LogP 3.52 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568933	0.867	278.4 Da LogP 4.69 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568934	0.867	250.3 Da LogP 3.91 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC2023161	0.867	222.3 Da LogP 3.13 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCOC(=O)c1ccc(O)cc1`
ZINC2566003	0.867	264.4 Da LogP 4.30 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC2684129	0.862	471.5 Da LogP 4.12 TPSA 90.2	✓ Ro5	✓ Clean	`COc1ccc(-n2c(SCCCN3C(=O)c4ccccc4C3=O)nnc2-c2ccn…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.