Protein profile

PA2579

tryptophan 2,3-dioxygenase

Genome: NC_002516.2

Gene: kynA PA2579 Structure source: AlphaFold UniProt Q9I0Q7

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Amino acids 288

Annotations 6

Features 12

PDB binders 1

Druggability 0.844

Overview

Basic information about this protein and its source genome.

Accession: PA2579
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: kynA PA2579
Status: annotated
Amino acids: 288
Structure source: AlphaFold

1.13.11.11

GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring. GO:0004833 Catalysis of the reaction: L-tryptophan + O2 = N-formyl-L-kynurenine. GO:0046872 Binding to a metal ion. GO:0019442 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-tryptophan into other compounds, including acetyl-CoA. GO:0019441 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-tryptophan into other compounds, including L-kynurenine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.231
Human E-value: 2.56e-07
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

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 0.844

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

1.13.11.11

Gene Ontology (GO)

GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring.
GO:0004833 Catalysis of the reaction: L-tryptophan + O2 = N-formyl-L-kynurenine.
GO:0046872 Binding to a metal ion.
GO:0019442 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-tryptophan into other compounds, including acetyl-CoA.
GO:0019441 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-tryptophan into other compounds, including L-kynurenine.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
29	288	Gene3D	G3DSA:1.20.58.480	-
31	287	SUPERFAMILY	SSF140959	Indolic compounds 2,3-dioxygenase-like
31	287	InterPro	IPR037217	Tryptophan/Indoleamine 2,3-dioxygenase-like
25	288	NCBIfam	TIGR03036	tryptophan 2,3-dioxygenase
25	288	InterPro	IPR017485	Tryptophan 2,3-dioxygenase, bacterial
25	288	Hamap	MF_01972	Tryptophan 2,3-dioxygenase [kynA].
25	288	InterPro	IPR004981	Tryptophan 2,3-dioxygenase
29	288	FunFam	G3DSA:1.20.58.480:FF:000001	Tryptophan 2,3-dioxygenase
191	288	PANTHER	PTHR10138	TRYPTOPHAN 2,3-DIOXYGENASE
191	288	InterPro	IPR004981	Tryptophan 2,3-dioxygenase
21	212	Pfam	PF03301	Tryptophan 2,3-dioxygenase
21	212	InterPro	IPR004981	Tryptophan 2,3-dioxygenase

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 PA2579	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
1				0.844
4				0.202

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.

151 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
FT6	2NW9	Q8PDA8	222.2 Da LogP 1.26 TPSA 79.1	✓ Ro5	✓ Clean	`c1cc2c(cc1F)[nH]cc2C[C@@H](C(=O)O)N`

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
CHEMBL5220107	P48775	8.47	375.2 Da LogP 4.48 TPSA 51.2	✓ Ro5	Alert	`CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O`
CHEMBL4787695	P48775	8.40	345.7 Da LogP 2.97 TPSA 64.8	✓ Ro5	Alert	`O=C1c2cc(F)ccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1`
CHEMBL5203175	P48775	8.02	264.8 Da LogP 3.60 TPSA 37.5	✓ Ro5	✓ Clean	`O[C@H](c1cc(Cl)cc2cncn12)C1CCCCC1`
CHEMBL4765090	P48775	8.00	345.7 Da LogP 2.97 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccc(F)cc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1`
CHEMBL5991135	P48775	7.94	262.4 Da LogP 3.65 TPSA 37.5	✓ Ro5	✓ Clean	`C=Cc1sc2cncn2c1[C@@H](O)C1CCCCC1`
CHEMBL4756155	P48775	7.85	327.7 Da LogP 2.84 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1`
CHEMBL4747779	P48775	7.82	354.7 Da LogP 2.60 TPSA 108.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)c([N+](=O)[O…`
CHEMBL4780314	P48775	7.82	309.7 Da LogP 2.70 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)cc1`
CHEMBL5767906	P48775	7.80	250.4 Da LogP 3.32 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1sc2cncn2c1[C@@H](O)C1(C)CCCC1`
CHEMBL4753714	P48775	7.75	344.2 Da LogP 3.35 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)c(Cl)c1`
CHEMBL4791729	P48775	7.75	327.7 Da LogP 2.84 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)c(F)c1`
CHEMBL4434743	P48775	7.70	201.2 Da LogP 1.28 TPSA 42.5	✓ Ro5	✓ Clean	`OCCn1c2ccccc2c2cncn21`
CHEMBL4466645	P48775	7.70	200.2 Da LogP 1.84 TPSA 38.1	✓ Ro5	✓ Clean	`OCCC1c2ccccc2-c2cncn21`
CHEMBL4862796	P48775	7.70	252.3 Da LogP 3.25 TPSA 57.4	✓ Ro5	✓ Clean	`Fc1ccc2c(-c3ccc4[nH]nnc4c3)c[nH]c2c1`
CHEMBL5945822	P48775	7.70	264.4 Da LogP 3.57 TPSA 37.5	✓ Ro5	✓ Clean	`CCc1sc2cncn2c1C(O)C1CCCCC1`
CHEMBL5950224	P48775	7.70	250.4 Da LogP 3.32 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1sc2cncn2c1C(O)C1(C)CCCC1`
CHEMBL4798028	P48775	7.68	276.3 Da LogP 1.44 TPSA 77.7	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1cccnc1`
CHEMBL5917176	P48775	7.65	284.4 Da LogP 3.66 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1cccc(C(O)c2c(C3CC3)sc3cncn23)c1`
CHEMBL4642346	P48775	7.60	310.7 Da LogP 2.09 TPSA 77.7	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)nc1`
CHEMBL4747079	P48775	7.60	361.8 Da LogP 3.32 TPSA 94.5	✓ Ro5	Alert	`CCNC1=C/C(=N\c2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2…`
CHEMBL4783665	P48775	7.60	343.3 Da LogP 1.22 TPSA 119.3	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2nnn[nH]2)cc1`
CHEMBL4785841	P48775	7.60	377.7 Da LogP 3.71 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(C(F)(F)F)c(Cl)c1`
CHEMBL3947656	P48775	7.58	373.4 Da LogP 2.52 TPSA 96.3	✓ Ro5	✓ Clean	`CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CC(…`
CHEMBL3941937	P48775	7.57	316.4 Da LogP 3.33 TPSA 62.0	✓ Ro5	✓ Clean	`C[C@H]1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21`
CHEMBL4173485	P48775	7.55	166.2 Da LogP 1.99 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1oncc1-c1ccsc1`
CHEMBL4777219	P48775	7.55	320.3 Da LogP 1.95 TPSA 108.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc([N+](=O)[O-])c1`
CHEMBL4165554	P48775	7.54	166.2 Da LogP 1.99 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1oncc1-c1cccs1`
CHEMBL5218853	P48775	7.54	264.8 Da LogP 3.60 TPSA 37.5	✓ Ro5	✓ Clean	`O[C@@H](c1cn2cncc2cc1Cl)C1CCCCC1`
CHEMBL5911062	P48775	7.54	264.4 Da LogP 3.57 TPSA 37.5	✓ Ro5	✓ Clean	`CCc1sc2cncn2c1C(O)C1(C)CCCC1`
CHEMBL5879847	P48775	7.53	262.4 Da LogP 3.65 TPSA 37.5	✓ Ro5	✓ Clean	`C=Cc1sc2cncn2c1C(O)C1CCCCC1`
BER	P48775	7.52	336.4 Da LogP 3.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5`
CHEMBL166509	P21643	7.52	220.3 Da LogP 3.73 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C/c1c[nH]c2ccccc12)\c1ccncc1`
CHEMBL3628599	P48775	7.52	415.5 Da LogP 1.49 TPSA 88.4	✓ Ro5	Alert	`CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c…`
CHEMBL3628602	P48775	7.52	415.5 Da LogP 1.49 TPSA 88.4	✓ Ro5	Alert	`CN1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc…`
CHEMBL3629569	P48775	7.52	282.4 Da LogP 3.78 TPSA 38.1	✓ Ro5	✓ Clean	`OC(CC1c2ccccc2-c2cncn21)C1CCCCC1`
CHEMBL435072	P21643	7.52	238.3 Da LogP 3.87 TPSA 28.7	✓ Ro5	✓ Clean	`Fc1ccc2c(/C=C/c3ccncc3)c[nH]c2c1`
CHEMBL4645973	P48775	7.52	336.3 Da LogP 2.17 TPSA 89.3	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O`
CHEMBL4522927	P48775	7.51	413.5 Da LogP 4.91 TPSA 38.9	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)C…`
CHEMBL4577396	P48775	7.50	302.4 Da LogP 3.75 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@@H]1c2ccccc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL4468203	P48775	7.48	238.3 Da LogP 4.03 TPSA 17.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)-c1cncn1[C@H]2C1CCCCC1`
CHEMBL4753565	P48775	7.47	362.1 Da LogP 3.49 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(Cl)c(F)c(Cl)c1`
CHEMBL4763934	P48775	7.47	326.3 Da LogP 2.59 TPSA 77.7	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2ccncc2c1`
CHEMBL4544695	P48775	7.46	345.4 Da LogP 2.85 TPSA 81.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-…`
CHEMBL4555603	P48775	7.44	226.3 Da LogP 2.22 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL4749726	P48775	7.44	309.7 Da LogP 2.70 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(Cl)c1`
CHEMBL5775679	P48775	7.42	264.4 Da LogP 3.71 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1sc2cncn2c1C(O)C1(C)CCCCC1`
CHEMBL4520696	P48775	7.41	380.5 Da LogP 3.15 TPSA 72.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccc…`
CHEMBL354352	P21643	7.40	238.3 Da LogP 3.87 TPSA 28.7	✓ Ro5	✓ Clean	`Fc1ccc2[nH]cc(/C=C/c3ccncc3)c2c1`
CHEMBL432537	P48775	7.40	293.2 Da LogP 1.84 TPSA 95.1	✓ Ro5	✓ Clean	`O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O`
CHEMBL5219865	P48775	7.40	324.2 Da LogP 3.29 TPSA 60.9	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12`
CHEMBL4783159	P48775	7.38	315.3 Da LogP 1.92 TPSA 93.5	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2[nH]ncc2c1`
CHEMBL5785448	P48775	7.38	443.5 Da LogP 4.36 TPSA 59.1	✓ Ro5	✓ Clean	`OCCn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54…`
CHEMBL3913964	P48775	7.37	332.4 Da LogP 2.30 TPSA 82.2	✓ Ro5	✓ Clean	`O=S1(=O)NC(CO)c2cc(-c3c[nH]c4cc(F)ccc34)ccc21`
CHEMBL6019793	P48775	7.37	276.4 Da LogP 3.89 TPSA 37.5	✓ Ro5	✓ Clean	`CC1([C@H](O)c2c(C3CC3)sc3cncn23)CCCC1`
CHEMBL3628598	P48775	7.32	402.4 Da LogP 1.57 TPSA 94.4	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)…`
CHEMBL4437257	P48775	7.32	303.4 Da LogP 3.14 TPSA 50.9	✓ Ro5	✓ Clean	`O[C@@H]1c2ccncc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL4741069	P48775	7.32	354.3 Da LogP 0.69 TPSA 125.0	✓ Ro5	Alert	`NS(=O)(=O)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1`
CHEMBL4741094	P48775	7.32	320.3 Da LogP 1.95 TPSA 108.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc([N+](=O)[O-])cc1`
CHEMBL4748868	P48775	7.31	293.3 Da LogP 2.18 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(F)cc1`
CHEMBL5177466	P48775	7.31	269.3 Da LogP 3.46 TPSA 70.9	✓ Ro5	✓ Clean	`NC(=O)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1`
CHEMBL168956	P21643	7.30	238.3 Da LogP 3.87 TPSA 28.7	✓ Ro5	✓ Clean	`Fc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1`
CHEMBL4445816	P48775	7.30	254.3 Da LogP 3.00 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL4447185	P48775	7.30	303.4 Da LogP 3.14 TPSA 50.9	✓ Ro5	✓ Clean	`O[C@@H]1c2cnccc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL5169552	P48775	7.29	235.2 Da LogP 3.37 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc2c(-c3ccc4nonc4c3)c[nH]c2c1`
CHEMBL72165	P48775	7.28	327.1 Da LogP 2.69 TPSA 52.0	✓ Ro5	✓ Clean	`O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O`
CHEMBL4590789	P48775	7.27	294.3 Da LogP 2.13 TPSA 77.0	✓ Ro5	✓ Clean	`O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL5906358	P48775	7.26	304.3 Da LogP 4.03 TPSA 37.5	✓ Ro5	✓ Clean	`CC1(C(O)c2c(C(F)(F)F)sc3cncn23)CCCC1`
CHEMBL3975938	P48775	7.24	429.5 Da LogP 3.54 TPSA 91.5	✓ Ro5	✓ Clean	`CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CC1…`
CHEMBL4762048	P48775	7.24	333.3 Da LogP 1.83 TPSA 91.2	✓ Ro5	Alert	`COC(=O)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1`
CHEMBL3087009	P48775	7.23	284.2 Da LogP 2.21 TPSA 52.0	✓ Ro5	✓ Clean	`O=C1c2cc(F)ccc2-n2c1nc1ccc(F)cc1c2=O`
CHEMBL3628597	P48775	7.23	443.5 Da LogP 1.41 TPSA 105.5	✓ Ro5	Alert	`CC(=O)N1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C…`
CHEMBL1098875	P48775	7.22	266.2 Da LogP 2.07 TPSA 52.0	✓ Ro5	✓ Clean	`O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O`
CHEMBL4443553	P48775	7.22	200.2 Da LogP 1.70 TPSA 38.0	✓ Ro5	✓ Clean	`OCCC1c2ccccc2-n2cncc21`
CHEMBL4452150	P48775	7.22	323.3 Da LogP 2.13 TPSA 55.2	✓ Ro5	✓ Clean	`CN(C)Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O`
CHEMBL4541824	P48775	7.22	327.4 Da LogP 3.62 TPSA 61.8	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3c…`
CHEMBL4643029	P48775	7.22	294.2 Da LogP 1.88 TPSA 69.0	✓ Ro5	✓ Clean	`O=Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O`
CHEMBL5207789	P48775	7.22	351.3 Da LogP 4.30 TPSA 81.0	✓ Ro5	✓ Clean	`Cc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)O…`
CHEMBL5417450	P48775	7.22	339.4 Da LogP 2.28 TPSA 55.2	✓ Ro5	✓ Clean	`CN(C)CCc1ccc2nc3n(c(=O)c2c1)C1C=CC(F)=CC1C3=O`
CHEMBL5783691	P48775	7.22	250.4 Da LogP 3.32 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1sc2cncn2c1[C@H](O)C1CCCCC1`
CHEMBL4593111	P48775	7.21	296.4 Da LogP 4.03 TPSA 38.1	✓ Ro5	✓ Clean	`C[C@H]([C@H](O)C1CCCCC1)[C@H]1c2ccccc2-c2cncn21`
CHEMBL5423304	P48775	7.21	296.3 Da LogP 1.37 TPSA 92.3	✓ Ro5	✓ Clean	`O=C1c2nc3ccccc3c(=O)n2C2C=CC([N+](=O)O)=CC12`
CHEMBL5807169	P48775	7.20	276.4 Da LogP 4.04 TPSA 37.5	✓ Ro5	✓ Clean	`C=Cc1sc2cncn2c1C(O)CC1CCCCC1`
CHEMBL4445809	P48775	7.19	431.5 Da LogP 5.05 TPSA 38.9	1 viol.	✓ Clean	`Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c…`
CHEMBL4539108	P48775	7.19	380.5 Da LogP 3.15 TPSA 72.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2c(c1)CC[C@@H]([C@H]1c3ccccc3-c3…`
CHEMBL4756754	P48775	7.19	289.3 Da LogP 2.35 TPSA 64.8	✓ Ro5	Alert	`Cc1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1`
CHEMBL4752502	P48775	7.18	300.3 Da LogP 1.91 TPSA 88.6	✓ Ro5	Alert	`N#Cc1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1`
CHEMBL6011966	P48775	7.17	278.4 Da LogP 3.96 TPSA 37.5	✓ Ro5	✓ Clean	`CCc1sc2cncn2c1C(O)C1(C)CCCCC1`
CHEMBL4300931	P48775	7.16	275.3 Da LogP 2.04 TPSA 64.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1`
CHEMBL4531114	P48775	7.16	240.3 Da LogP 2.61 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL4577825	P48775	7.16	464.5 Da LogP 3.12 TPSA 84.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2cc…`
CHEMBL4588805	P48775	7.16	365.4 Da LogP 1.90 TPSA 64.4	✓ Ro5	✓ Clean	`O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCOCC3)cc1c2=O`
CHEMBL4852583	P48775	7.16	244.3 Da LogP 4.38 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(-c3ccc4ccncc4c3)c[nH]c2c1`
CHEMBL5437117	P48775	7.16	381.4 Da LogP 2.05 TPSA 64.4	✓ Ro5	✓ Clean	`O=C1c2nc3ccc(CCN4CCOCC4)cc3c(=O)n2C2C=CC(F)=CC12`
CHEMBL5894181	P48775	7.16	369.4 Da LogP 4.79 TPSA 21.1	✓ Ro5	✓ Clean	`Fc1ccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)cc1F`
CHEMBL3937796	P48775	7.15	401.5 Da LogP 3.18 TPSA 82.3	✓ Ro5	✓ Clean	`CNC(=O)CCN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1…`
CHEMBL4467673	P48775	7.15	295.3 Da LogP 3.20 TPSA 64.1	✓ Ro5	✓ Clean	`CC(C)([C@H](O)c1ncco1)[C@H]1c2ccccc2-c2cncn21`
CHEMBL4648447	P48775	7.15	319.3 Da LogP 1.74 TPSA 102.1	✓ Ro5	Alert	`O=C(O)c1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1`
CHEMBL5977584	P48775	7.15	276.4 Da LogP 3.74 TPSA 37.5	✓ Ro5	✓ Clean	`CC1CCCC1C(O)c1c(C2CC2)sc2cncn12`
CHEMBL4548068	P48775	7.14	256.3 Da LogP 1.85 TPSA 47.3	✓ Ro5	✓ Clean	`O[C@@H]1COCC[C@H]1[C@H]1c2ccccc2-c2cncn21`
CHEMBL5977530	P48775	7.14	264.4 Da LogP 3.43 TPSA 37.5	✓ Ro5	✓ Clean	`CCc1sc2cncn2c1C(O)C1CC(C)(C)C1`

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
ZINC113208009	1.000	438.2 Da LogP 0.42 TPSA 167.8	✓ Ro5	✓ Clean	`NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1`
ZINC1383107	1.000	375.2 Da LogP 4.48 TPSA 51.2	✓ Ro5	Alert	`CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O`
ZINC1774020793	1.000	413.5 Da LogP 4.91 TPSA 38.9	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)C…`
ZINC1776011370	1.000	413.5 Da LogP 4.91 TPSA 38.9	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(N3CCC([C@@H]4c5c(F)cccc5-c5cncn54)…`
ZINC19965	1.000	238.3 Da LogP 3.87 TPSA 28.7	✓ Ro5	✓ Clean	`Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1`
ZINC205765635	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`OC1CCC([C@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1`
ZINC205795940	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`OC1CCC([C@@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1`
ZINC205795957	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1`
ZINC205795978	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1`
ZINC253387952	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`O[C@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@…`
ZINC253387953	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@…`
ZINC253387954	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`O[C@@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C…`
ZINC253387955	1.000	316.4 Da LogP 2.89 TPSA 58.3	✓ Ro5	✓ Clean	`O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H…`
ZINC334588	1.000	293.2 Da LogP 1.84 TPSA 95.1	✓ Ro5	✓ Clean	`O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O`
ZINC3779067	1.000	336.4 Da LogP 3.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2`
ZINC56393	1.000	222.2 Da LogP 1.26 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O`
ZINC56394	1.000	222.2 Da LogP 1.26 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O`
ZINC83315	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC83317	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC95616581	1.000	282.4 Da LogP 3.78 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1`
ZINC95616582	1.000	282.4 Da LogP 3.78 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1`
ZINC95616583	1.000	282.4 Da LogP 3.78 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1`
ZINC95616584	1.000	282.4 Da LogP 3.78 TPSA 38.1	✓ Ro5	✓ Clean	`O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1`
ZINC2383758895	0.818	350.3 Da LogP 4.41 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)[…`
ZINC1621671	0.804	322.3 Da LogP 2.79 TPSA 51.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2`
ZINC57156	0.800	222.2 Da LogP 1.26 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O`
ZINC57157	0.800	222.2 Da LogP 1.26 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O`
ZINC13376481	0.784	322.3 Da LogP 2.79 TPSA 51.8	✓ Ro5	✓ Clean	`COc1c(O)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2`
ZINC4899521	0.778	203.2 Da LogP 0.52 TPSA 84.9	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)Cc1c[nH]c2ccccc12`
ZINC57505	0.778	203.2 Da LogP 0.52 TPSA 84.9	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12`
ZINC253387859	0.764	359.2 Da LogP 1.59 TPSA 121.6	✓ Ro5	✓ Clean	`NCCNc1nonc1/C(=N\O)Nc1ccc(F)c(Br)c1`
ZINC2566035	0.757	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](CCc1c[nH]c2ccccc12)C(=O)O`
ZINC6864822	0.757	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](CCc1c[nH]c2ccccc12)C(=O)O`
ZINC1569989228	0.754	381.4 Da LogP 2.17 TPSA 78.7	✓ Ro5	✓ Clean	`CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@@]12NC(=O…`
ZINC1569989229	0.754	381.4 Da LogP 2.17 TPSA 78.7	✓ Ro5	✓ Clean	`CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@]12NC(=O)…`
ZINC608233	0.750	352.4 Da LogP 3.38 TPSA 40.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2`
ZINC1690614	0.743	233.2 Da LogP 1.50 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O`
ZINC191002	0.739	293.2 Da LogP 1.84 TPSA 95.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2-n2c1nc1ccc([N+](=O)[O-])cc1c2=O`
ZINC14512177	0.732	220.2 Da LogP 0.83 TPSA 99.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(=O)O`
ZINC14512180	0.732	220.2 Da LogP 0.83 TPSA 99.3	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2cc(O)ccc12)C(=O)O`
ZINC1637998	0.732	261.3 Da LogP 0.24 TPSA 108.2	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O`
ZINC2384992	0.732	261.3 Da LogP 0.24 TPSA 108.2	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O`
ZINC264238	0.732	293.4 Da LogP 2.35 TPSA 70.9	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1`
ZINC264242	0.732	293.4 Da LogP 2.35 TPSA 70.9	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1`
ZINC34781219	0.718	218.3 Da LogP 1.21 TPSA 68.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](N)Cc1c[nH]c2ccccc12`
ZINC34781220	0.718	218.3 Da LogP 1.21 TPSA 68.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12`
ZINC207679263	0.717	388.5 Da LogP 4.98 TPSA 47.3	✓ Ro5	✓ Clean	`O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCC(OCc2cccc…`
ZINC207679307	0.717	388.5 Da LogP 4.98 TPSA 47.3	✓ Ro5	✓ Clean	`O[C@@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCC(OCc2ccc…`
ZINC207679357	0.717	388.5 Da LogP 4.98 TPSA 47.3	✓ Ro5	✓ Clean	`O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCC(OCc2ccccc…`
ZINC207679402	0.717	388.5 Da LogP 4.98 TPSA 47.3	✓ Ro5	✓ Clean	`O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCC(OCc2cccc…`

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.