Protein profile

KP13_00266

Ankyrin repeat domain-containing protein

Genome: KpKP13

Gene: AHE42177.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H4C6

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Amino acids 452

Annotations 1

Features 44

PDB binders 125

Druggability 0.135

Overview

Basic information about this protein and its source genome.

Accession: KP13_00266
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42177.1
Status: annotated
Amino acids: 452
Structure source: AlphaFold + ColabFold

GO:0005515 Binding to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 38.636
Human E-value: 4.07e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 88.45

Selected Druggability evidence

AlphaFold / UniProt model

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 0.135

Structure A0A0H3H4C6

Pocket Pocket 3

P2Rank 0.572

Structure A0A0H3H4C6

Pocket Pocket 1

ColabFold model

FPocket 0.339 · Pocket 11

P2Rank 0.176 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2 / 4744 genomes with a hit

Normalized 0

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.

44 records

Show feature table

Start	End	DB	Term	Name
2	135	Gene3D	G3DSA:1.25.40.20	-
2	135	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
76	109	ProSiteProfiles	PS50088	Ankyrin repeat profile.
76	109	InterPro	IPR002110	Ankyrin repeat
8	121	SUPERFAMILY	SSF48403	Ankyrin repeat
8	121	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
272	304	ProSiteProfiles	PS50088	Ankyrin repeat profile.
272	304	InterPro	IPR002110	Ankyrin repeat
227	361	PANTHER	PTHR24189	MYOTROPHIN
254	335	Pfam	PF12796	Ankyrin repeats (3 copies)
254	335	InterPro	IPR002110	Ankyrin repeat
275	369	Gene3D	G3DSA:1.25.40.20	-
275	369	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
43	75	ProSiteProfiles	PS50088	Ankyrin repeat profile.
43	75	InterPro	IPR002110	Ankyrin repeat
76	105	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
239	271	ProSiteProfiles	PS50088	Ankyrin repeat profile.
239	271	InterPro	IPR002110	Ankyrin repeat
305	337	ProSiteProfiles	PS50088	Ankyrin repeat profile.
305	337	InterPro	IPR002110	Ankyrin repeat
30	84	Pfam	PF13857	Ankyrin repeats (many copies)
30	84	InterPro	IPR002110	Ankyrin repeat
180	347	SUPERFAMILY	SSF48403	Ankyrin repeat
180	347	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
305	337	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
272	301	SMART	SM00248	ANK_2a
272	301	InterPro	IPR002110	Ankyrin repeat
205	235	SMART	SM00248	ANK_2a
205	235	InterPro	IPR002110	Ankyrin repeat
76	106	SMART	SM00248	ANK_2a
76	106	InterPro	IPR002110	Ankyrin repeat
43	72	SMART	SM00248	ANK_2a
43	72	InterPro	IPR002110	Ankyrin repeat
239	268	SMART	SM00248	ANK_2a
239	268	InterPro	IPR002110	Ankyrin repeat
169	201	SMART	SM00248	ANK_2a
169	201	InterPro	IPR002110	Ankyrin repeat
305	334	SMART	SM00248	ANK_2a
305	334	InterPro	IPR002110	Ankyrin repeat
10	39	SMART	SM00248	ANK_2a
10	39	InterPro	IPR002110	Ankyrin repeat
152	274	Gene3D	G3DSA:1.25.40.20	-
152	274	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
272	300	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3H4C6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00266	ColabFold	—	—	full sequence	—	Loaded

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

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	11.52	0.614
2	4.74	0.208
3	2.95	0.095
4	0.91	0.004

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
11				0.339

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.0	0.098
2				2.44	0.066

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.

275 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
06R	4UI3	Q9H2K2	290.2 Da LogP 3.61 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F`
08C	4BU9	Q9H2K2	252.3 Da LogP 2.60 TPSA 55.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
09L	3U9Y	Q9H2K2	434.5 Da LogP 2.35 TPSA 86.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4…`
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`
1AK	4HYF	Q9H2K2	530.0 Da LogP 4.48 TPSA 140.5	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc…`
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`
1V0	4L0T	Q9H2K2	267.2 Da LogP 3.37 TPSA 73.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)[N+](=O)[O-]`
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`
20B	4HLG	Q9H2K2	238.2 Da LogP 3.17 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3cccc(c3)O`
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)…`
25F	4BU7	Q9H2K2	301.1 Da LogP 3.35 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br`
27F	4BU8	Q9H2K2	247.3 Da LogP 2.46 TPSA 69.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N`
28C	4M7B	Q9H2K2	269.3 Da LogP 1.79 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O`
29F	4BUD	Q9H2K2	278.4 Da LogP 3.89 TPSA 45.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
2C6	4MSG	O95271	475.6 Da LogP 4.30 TPSA 113.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccc…`
2D6	4MT9	O95271	448.5 Da LogP 3.78 TPSA 107.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4cc…`
2GU	4N3R	O95271	455.5 Da LogP 4.89 TPSA 110.0	✓ Ro5	✓ Clean	`CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(…`
2GY	4N4V	O95271	443.6 Da LogP 5.12 TPSA 94.2	1 viol.	✓ Clean	`CC1([C@@H](N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4n…`
2ZI	4UFU	Q9H2K2	304.3 Da LogP 3.92 TPSA 45.8	✓ Ro5	✓ Clean	`Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F`
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`
33C	4TKF	Q9H2K2	411.5 Da LogP 4.02 TPSA 79.4	✓ Ro5	✓ Clean	`c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[…`
33E	4TKI	Q9H2K2	292.0 Da LogP 1.30 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)[N+](=O)[O-])I`
355	4TOS	O95271	563.7 Da LogP 3.65 TPSA 107.5	1 viol.	✓ Clean	`CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O…`
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`
3J1	4W5S	O95271	332.4 Da LogP 2.48 TPSA 83.8	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO`
3J5	4W6E	O95271	455.6 Da LogP 3.59 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5C…`
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`
59B	5DCZ	Q9H2K2	375.4 Da LogP 1.89 TPSA 97.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5`
5N8	5EBT	O95271	504.4 Da LogP 3.72 TPSA 96.8	1 viol.	✓ Clean	`C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4…`
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`
8IR	5AEH	Q9H2K2	458.9 Da LogP 5.37 TPSA 84.4	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c…`
91F	4BUA	Q9H2K2	268.3 Da LogP 3.31 TPSA 45.8	✓ Ro5	✓ Clean	`CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
97E	5NSP	Q9H2K2	490.9 Da LogP 4.55 TPSA 118.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(c…`
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`
A63	4L10	Q9H2K2	252.3 Da LogP 3.47 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=CC(=O)c3ccccc3O2`
A64	4BS4	Q9H2K2	264.3 Da LogP 4.58 TPSA 30.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(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`
A95	5ADQ	Q9H2K2	434.5 Da LogP 4.02 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4…`
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`
AJ4	4IUE	Q9H2K2	253.3 Da LogP 3.64 TPSA 32.9	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F`
AJ5	4J3L	Q9H2K2	370.8 Da LogP 3.53 TPSA 71.2	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC`
AJ6	4J21	Q9H2K2	284.7 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N`
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…`
BJ4	4UI5	Q9H2K2	266.3 Da LogP 2.91 TPSA 55.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2`
BPU	3P0N	Q9H2K2	263.1 Da LogP 2.54 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc2n(c1)-c3ccc(cc3NC2=O)Br`
BU3	5EBT	O95271	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
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`
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`
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`
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`
IW8	4TOR	O95271	546.5 Da LogP 4.83 TPSA 79.7	1 viol.	✓ Clean	`CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(…`
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…`
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=…`
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`
P34	3UH2	O95271	295.3 Da LogP 2.18 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=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[…`
R4E	4UVS	Q9H2K2	230.3 Da LogP 2.84 TPSA 58.9	✓ Ro5	✓ Clean	`CCCCCC1=Cc2c(cccc2N)C(=O)N1`
RJN	4UI4	Q9H2K2	385.4 Da LogP 4.02 TPSA 84.1	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3`
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](…`
W8L	4UVV	Q9H2K2	269.7 Da LogP 4.16 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl`
WLH	5AL4	Q9H2K2	248.3 Da LogP 0.40 TPSA 52.2	✓ Ro5	✓ Clean	`CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2`
XAV	3UH4	O95271	312.3 Da LogP 3.66 TPSA 46.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F`

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
CHEMBL5989994	O95271	10.35	488.6 Da LogP 3.22 TPSA 136.4	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CC…`
CHEMBL6052143	O95271	10.22	484.0 Da LogP 3.61 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL5880126	O95271	10.19	505.6 Da LogP 4.31 TPSA 123.0	1 viol.	✓ Clean	`COc1cccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5ccc…`
CHEMBL6059393	O95271	10.14	505.6 Da LogP 4.31 TPSA 123.0	1 viol.	✓ Clean	`COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5cccc…`
CHEMBL5766123	O95271	10.05	447.5 Da LogP 3.52 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1C[C@H](c2nn…`
CHEMBL5853920	O95271	10.01	456.5 Da LogP 4.74 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3110122	O95271	10.00	458.0 Da LogP 4.57 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL5818177	O95271	9.97	510.0 Da LogP 4.95 TPSA 113.8	1 viol.	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5857702	O95271	9.93	484.0 Da LogP 3.61 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL6040620	O95271	9.90	498.0 Da LogP 4.00 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c…`
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[…`
CHEMBL5912168	O95271	9.89	474.5 Da LogP 2.83 TPSA 136.4	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CS…`
CHEMBL6052029	O95271	9.83	493.6 Da LogP 4.44 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccc(F)cc2c(=O)[nH]1)N[C@H]1CC[C@H](…`
CHEMBL5837720	O95271	9.81	528.0 Da LogP 5.09 TPSA 113.8	2 viol.	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL6057191	O95271	9.79	480.0 Da LogP 3.84 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c…`
CHEMBL5814332	O95271	9.78	452.6 Da LogP 3.51 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4c(c(=O)[n…`
CHEMBL3110102	O95271	9.75	424.5 Da LogP 3.31 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL5910083	O95271	9.73	445.5 Da LogP 3.19 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c…`
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…`
CHEMBL5964048	O95271	9.71	493.6 Da LogP 4.44 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3110103	O95271	9.70	458.0 Da LogP 4.57 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL3110104	O95271	9.70	448.5 Da LogP 3.78 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1cccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(…`
CHEMBL3110121	O95271	9.70	441.5 Da LogP 4.05 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
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…`
CHEMBL5781302	O95271	9.57	493.6 Da LogP 4.44 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5997825	O95271	9.56	510.0 Da LogP 4.93 TPSA 113.8	1 viol.	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5785180	O95271	9.54	476.6 Da LogP 3.69 TPSA 126.7	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3110105	O95271	9.52	483.0 Da LogP 4.44 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O…`
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…`
CHEMBL3917693	O95271	9.50	484.6 Da LogP 4.50 TPSA 106.0	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc4[nH]c(=O)n(-c…`
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…`
CHEMBL5868511	O95271	9.44	492.0 Da LogP 4.79 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
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(=…`
CHEMBL6020594	O95271	9.39	447.5 Da LogP 3.52 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1C[C@@H](c2n…`
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…`
CHEMBL6004737	O95271	9.34	458.5 Da LogP 3.53 TPSA 126.7	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5870665	O95271	9.33	475.5 Da LogP 4.28 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
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`
CHEMBL5853977	O95271	9.30	487.6 Da LogP 4.15 TPSA 123.0	✓ Ro5	✓ Clean	`COc1cccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCCc4nc5ccc…`
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…`
CHEMBL5913250	O95271	9.28	465.9 Da LogP 3.45 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
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…`
CHEMBL6009667	O95271	9.28	475.5 Da LogP 4.28 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL6065828	O95271	9.28	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…`
CHEMBL5986866	O95271	9.26	492.0 Da LogP 4.79 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
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…`
CHEMBL5744891	O95271	9.25	487.6 Da LogP 4.15 TPSA 123.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCCc4nc5cccc…`
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…`
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)…`
CHEMBL6064168	O95271	9.21	448.5 Da LogP 3.12 TPSA 95.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)N(C)CCc3nc4ccccc4c(=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…`
CHEMBL6026967	O95271	9.11	456.5 Da LogP 2.62 TPSA 127.6	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(C(=O)CCCc2nc3ccc…`
CHEMBL5864147	Q9H2K2	9.08	434.5 Da LogP 2.78 TPSA 104.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)NCCc3nc4ccccc4c(=O)[nH]…`
CHEMBL5943508	O95271	9.06	456.5 Da LogP 2.62 TPSA 127.6	✓ Ro5	✓ Clean	`N#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)CCCc2nc3ccccc…`
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`
CHEMBL2381942	O95271	9.00	430.5 Da LogP 4.66 TPSA 91.1	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N…`
CHEMBL2381946	O95271	9.00	448.5 Da LogP 4.80 TPSA 91.1	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(…`
CHEMBL3110118	O95271	9.00	489.6 Da LogP 4.69 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2…`
CHEMBL3912956	O95271	9.00	467.6 Da LogP 5.81 TPSA 73.1	1 viol.	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@@H](c3cnc4ccn(-c5ncccn…`
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…`
CHEMBL5787592	O95271	9.00	465.9 Da LogP 3.45 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
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]…`
CHEMBL6033807	O95271	8.98	465.0 Da LogP 4.28 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCCc3nc4ccccc4c(=…`
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[…`
CHEMBL5968107	O95271	8.89	499.5 Da LogP 3.77 TPSA 103.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c…`
CHEMBL5957994	O95271	8.87	465.9 Da LogP 3.41 TPSA 103.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c…`
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`
CHEMBL6065411	O95271	8.84	431.5 Da LogP 2.80 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL3927399	O95271	8.83	485.4 Da LogP 4.94 TPSA 80.2	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(Br)…`
CHEMBL3110116	O95271	8.82	457.5 Da LogP 4.14 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
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`
CHEMBL5814233	O95271	8.82	510.0 Da LogP 4.95 TPSA 113.8	1 viol.	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3589282	Q9H2K2	8.77	270.3 Da LogP 2.43 TPSA 45.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1`
CHEMBL5984636	O95271	8.75	416.5 Da LogP 2.47 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2n[nH]c3ccc…`
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…`
CHEMBL5941963	O95271	8.71	461.5 Da LogP 2.76 TPSA 113.1	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(=O)n(C3CCN(C(=O)CCCc4nc5ccccc5c(=…`
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…`
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…`
CHEMBL4098952	O95271	8.70	452.5 Da LogP 2.17 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccnc…`
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…`

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`
ZINC13673696	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)…`
ZINC150196116	1.000	298.3 Da LogP 2.08 TPSA 60.5	✓ Ro5	✓ Clean	`C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c43`
ZINC1546076	1.000	302.4 Da LogP 2.62 TPSA 41.6	✓ Ro5	✓ Clean	`O=C1NCCc2c(OCCCCN3CCCCC3)cccc21`
ZINC16193	1.000	287.1 Da LogP 1.98 TPSA 56.2	✓ Ro5	✓ Clean	`Nc1ccc2oc(=O)ccc2c1I`
ZINC1857623622	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc…`
ZINC196129219	1.000	433.5 Da LogP 3.91 TPSA 79.8	✓ Ro5	✓ Clean	`COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC`
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`
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`
ZINC33963533	1.000	292.0 Da LogP 1.30 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(I)c([N+](=O)[O-])c1`
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`
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`
ZINC3964325	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)…`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC43206370	1.000	320.4 Da LogP 2.59 TPSA 72.9	✓ Ro5	✓ Clean	`NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC49087983	1.000	320.4 Da LogP 2.59 TPSA 72.9	✓ Ro5	✓ Clean	`NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12`
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…`
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`
ZINC3871401	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC1568931	0.897	208.3 Da LogP 2.74 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1ccc(O)cc1`
ZINC6804364	0.896	413.9 Da LogP 4.58 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1`
ZINC6804369	0.896	413.9 Da LogP 4.58 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(Cl)cc3)n2)cc1`
ZINC1062190	0.894	379.4 Da LogP 3.93 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)cc1`

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.