Protein profile

PA4621

oxidoreductase

Genome: NC_002516.2

Gene: PA4621 Structure source: AlphaFold UniProt Q9HVH0

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Amino acids 943

Annotations 2

Features 25

PDB binders 7

Druggability 0.844

Overview

Basic information about this protein and its source genome.

Accession: PA4621
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4621
Status: annotated
Amino acids: 943
Structure source: AlphaFold

GO:0005506 Binding to an iron (Fe) ion. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 23.636
Human E-value: 1.32e-13
Gut microbiome off-target: hit
Essential (DEG): N
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 0.844

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005506 Binding to an iron (Fe) ion.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
52	174	SUPERFAMILY	SSF54665	CO dehydrogenase molybdoprotein N-domain-like
52	174	InterPro	IPR036856	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead superfamily
34	943	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
265	484	Pfam	PF02738	Molybdopterin cofactor-binding domain
265	484	InterPro	IPR008274	Aldehyde oxidase/xanthine dehydrogenase, first molybdopterin binding domain
755	943	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
515	602	Pfam	PF20256	Molybdopterin cofactor-binding domain
515	602	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
638	881	Pfam	PF20256	Molybdopterin cofactor-binding domain
638	881	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
26	33	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
550	727	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
264	942	SUPERFAMILY	SSF56003	Molybdenum cofactor-binding domain
264	942	InterPro	IPR037165	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain superfamily
10	25	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
118	940	PANTHER	PTHR11908	XANTHINE DEHYDROGENASE
118	940	InterPro	IPR016208	Aldehyde oxidase/xanthine dehydrogenase
1	33	ProSiteProfiles	PS51318	Twin arginine translocation (Tat) signal profile.
1	33	InterPro	IPR006311	Twin-arginine translocation pathway, signal sequence
1	33	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	33	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
277	373	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
265	490	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain

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 PA4621	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
5				0.448
2				0.305

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.

157 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
CSD	5G5H	P77489	153.2 Da LogP -1.38 TPSA 100.6	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)[S@@](=O)O`
FES	5Y6Q	Q84IX8	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
MCN	3HRD	Q0QLF2	696.5 Da LogP -1.29 TPSA 319.9	3 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
MOS	3HRD	Q0QLF2	161.0 Da LogP 0.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=[Mo](=O)S`
NIO	3HRD	Q0QLF2	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`
SAL	1WYG	P22985	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
SE	3HRD	Q0QLF2	81.0 Da LogP -0.92 TPSA 0.0	✓ Ro5	✓ Clean	`[SeH2]`

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
TEI	P47989	10.00	316.4 Da LogP 3.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O`
CHEMBL5417928	P47989	9.42	372.8 Da LogP 4.72 TPSA 79.3	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)sc1C(=O)O`
CHEMBL3127130	P47989	9.30	309.3 Da LogP 1.80 TPSA 128.6	✓ Ro5	Alert	`CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C#N`
CHEMBL5436777	P47989	9.00	359.4 Da LogP 2.83 TPSA 103.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(-n3cnnn3)c2)sc1C(=O)O`
CHEMBL3127137	P47989	8.90	352.3 Da LogP 2.94 TPSA 104.8	✓ Ro5	Alert	`CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C(F)(F)F`
CHEMBL5408075	P47989	8.88	365.3 Da LogP 3.18 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3127131	P47989	8.80	318.8 Da LogP 2.58 TPSA 104.8	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2Cl)cc1C#N`
CHEMBL5436044	P47989	8.78	397.3 Da LogP 3.36 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N`
CHEMBL5397261	P47989	8.77	367.3 Da LogP 3.35 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3ccccc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3331615	P47989	8.69	363.3 Da LogP 2.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3331613	P47989	8.64	335.2 Da LogP 2.08 TPSA 83.2	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N`
CHEMBL5859235	P47989	8.64	379.3 Da LogP 3.57 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SC(C)(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3331621	P47989	8.62	349.2 Da LogP 2.47 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6006144	P47989	8.60	368.3 Da LogP 2.75 TPSA 86.9	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3ccncc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6026148	P47989	8.60	334.2 Da LogP 1.75 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(N(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6053486	P47989	8.59	379.3 Da LogP 3.43 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SCC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL5829928	P47989	8.58	401.7 Da LogP 4.00 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3ccc(Cl)cc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL5967647	P47989	8.57	397.3 Da LogP 3.36 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1`
CHEMBL5801374	P47989	8.56	417.3 Da LogP 4.50 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(-c3cccc4ccccc34)c(C#N)c2)[se]c1C(=…`
CHEMBL5821455	P47989	8.56	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)sc1C(=O)O`
CHEMBL3331618	P47989	8.54	397.3 Da LogP 3.26 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCc3ccccc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3331622	P47989	8.53	361.3 Da LogP 2.47 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC3CC3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL3402699	P47989	8.52	341.4 Da LogP 3.20 TPSA 99.1	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O`
CHEMBL6061080	P47989	8.52	415.3 Da LogP 3.50 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc…`
CHEMBL5406281	P47989	8.51	359.4 Da LogP 4.84 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3[nH]c(-c4ccccc4)cc3c2)sc1C(=O…`
CHEMBL5778342	P47989	8.51	413.4 Da LogP 3.98 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(SCc3ccccc3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6051977	P47989	8.51	406.3 Da LogP 3.87 TPSA 59.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(F)(F)F)c2)[se]c1C(=O)O`
CHEMBL5935428	P47989	8.49	427.3 Da LogP 3.37 TPSA 92.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc…`
CHEMBL3331616	P47989	8.48	377.3 Da LogP 3.11 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL5437185	P47989	8.46	385.4 Da LogP 3.31 TPSA 97.4	✓ Ro5	✓ Clean	`COCCOCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21`
CHEMBL5886710	P47989	8.46	427.3 Da LogP 3.37 TPSA 92.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)c(…`
CHEMBL5918303	P47989	8.42	457.3 Da LogP 3.38 TPSA 101.7	✓ Ro5	✓ Clean	`COc1cc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc(…`
CHEMBL4445985	P47989	8.38	326.4 Da LogP 2.55 TPSA 122.8	✓ Ro5	✓ Clean	`CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=N)[nH]2)cc1C#N`
CHEMBL6017888	P47989	8.34	397.3 Da LogP 3.36 TPSA 83.2	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)c1`
CHEMBL5745192	P47989	8.31	395.3 Da LogP 3.91 TPSA 74.0	✓ Ro5	✓ Clean	`CCc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1`
CHEMBL5423539	P47989	8.30	339.4 Da LogP 4.36 TPSA 78.9	✓ Ro5	✓ Clean	`CCCn1cc(C)c2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c21`
CHEMBL5428004	P47989	8.30	325.4 Da LogP 3.97 TPSA 78.9	✓ Ro5	✓ Clean	`CCn1cc(C)c2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c21`
CHEMBL5433112	P47989	8.30	297.3 Da LogP 3.18 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O`
CHEMBL5952502	P47989	8.29	400.3 Da LogP 3.23 TPSA 86.9	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(Sc3ccccn3)c(C#N)c2)[se]c1C(=O)O`
FYX	P47989	8.24	248.2 Da LogP 1.80 TPSA 91.1	✓ Ro5	✓ Clean	`c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N`
YSH	P47989	8.24	299.3 Da LogP 2.87 TPSA 88.1	✓ Ro5	✓ Clean	`CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O`
CHEMBL6017302	P47989	8.07	379.3 Da LogP 3.33 TPSA 74.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(CSC(C)C)c(C#N)c2)[se]c1C(=O)O`
CHEMBL6037599	P47989	8.00	379.3 Da LogP 1.90 TPSA 103.4	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2nc(CO)c(C(=O)O)[se]2)cc1C#N`
CHEMBL5998338	P47989	7.99	372.7 Da LogP 3.50 TPSA 59.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(Cl)c2)[se]c1C(=O)O`
CHEMBL5952032	P47989	7.91	403.3 Da LogP 3.64 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC3CCCCC3)c(C#N)c2)[se]c1C(=O)O`
CHEMBL5775842	P47989	7.86	397.3 Da LogP 1.87 TPSA 108.1	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(S(=O)(=O)C(C)C)c(C#N)c2)[se]c1C(=O…`
CHEMBL5590748	P47989	7.75	311.3 Da LogP 3.66 TPSA 90.6	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2ccc(C(=O)O)c(O)c2)cc1C#N`
CHEMBL2205509	P47989	7.70	284.3 Da LogP 2.34 TPSA 105.1	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N`
CHEMBL5186383	P47989	7.61	283.3 Da LogP 2.50 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(-c2nccc(C(=O)O)n2)cc1C#N`
CHEMBL5558826	P47989	7.58	306.3 Da LogP 3.90 TPSA 82.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cncc(Nc3ccccc3)c2)cc1O`
CHEMBL5189353	P47989	7.49	283.3 Da LogP 2.50 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N`
141	P47989	7.46	152.1 Da LogP -1.11 TPSA 94.4	✓ Ro5	✓ Clean	`C1=C2C(=NC(=O)NC2=O)NN1`
CHEMBL5542241	P47989	7.44	307.3 Da LogP 3.94 TPSA 79.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cncc(Oc3ccccc3)c2)cc1O`
CHEMBL5407321	P47989	7.43	359.4 Da LogP 3.91 TPSA 96.1	✓ Ro5	✓ Clean	`Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(C)n3)cc2C#N)cc1`
CHEMBL5596444	P47989	7.43	239.2 Da LogP 2.63 TPSA 81.3	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc(C(=O)O)c(O)c2)c1`
CHEMBL5178809	P47989	7.41	349.3 Da LogP 3.43 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccc(F)cc1`
CHEMBL5196996	P47989	7.37	410.2 Da LogP 4.05 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccc(Br)cc1`
CHEMBL5191517	P47989	7.36	365.8 Da LogP 3.95 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccc(Cl)cc1`
CHEMBL5179253	P47989	7.35	331.3 Da LogP 3.29 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccccc1`
CHEMBL5193655	P47989	7.31	337.4 Da LogP 3.67 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCC1CCCCC1`
CHEMBL4089920	P47989	7.30	360.3 Da LogP 2.45 TPSA 141.3	✓ Ro5	✓ Clean	`O=c1oc2c(O)ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)c2s1`
CHEMBL5180223	P47989	7.30	297.3 Da LogP 2.75 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2nccc(C(=O)O)n2)cc1C#N`
CHEMBL5206769	P47989	7.29	311.3 Da LogP 3.14 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)CCOc1ccc(-c2nccc(C(=O)O)n2)cc1C#N`
CHEMBL5196602	P47989	7.28	309.3 Da LogP 2.22 TPSA 107.4	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N`
CHEMBL5399992	P47989	7.28	297.3 Da LogP 2.81 TPSA 96.1	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)ncc1C(=O)O`
CHEMBL5183372	P47989	7.24	345.4 Da LogP 3.60 TPSA 96.1	✓ Ro5	✓ Clean	`Cc1ccc(COc2ccc(-c3nccc(C(=O)O)n3)cc2C#N)cc1`
CHEMBL5202331	P47989	7.17	323.4 Da LogP 2.61 TPSA 107.4	✓ Ro5	✓ Clean	`CC(C)CCOc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N`
CHEMBL5191800	P47989	7.14	387.4 Da LogP 4.59 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(COc2ccc(-c3nccc(C(=O)O)n3)cc2C#N)…`
CHEMBL5185700	P47989	7.10	345.4 Da LogP 3.60 TPSA 96.1	✓ Ro5	✓ Clean	`Cc1ccc(COc2ccc(-c3ncc(C(=O)O)cn3)cc2C#N)cc1`
CHEMBL5203944	P47989	7.03	337.4 Da LogP 3.67 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCC1CCCCC1`
CHEMBL3594383	P47989	7.01	398.4 Da LogP 4.29 TPSA 117.2	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
CHEMBL5175675	P47989	7.00	387.4 Da LogP 4.59 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)cn3)cc2C#N)…`
CHEMBL5190253	P47989	6.97	297.3 Da LogP 2.75 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N`
CHEMBL4162849	P47989	6.88	329.4 Da LogP 3.04 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N`
CHEMBL5187940	P47989	6.87	331.3 Da LogP 3.29 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccccc1`
CHEMBL4167393	P47989	6.86	329.4 Da LogP 3.18 TPSA 96.1	✓ Ro5	✓ Clean	`CCC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N`
CHEMBL5173648	P47989	6.86	311.3 Da LogP 3.14 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)CCOc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N`
CHEMBL5192199	P47989	6.86	410.2 Da LogP 4.05 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccc(Br)cc1`
CHEMBL5185716	P47989	6.79	349.3 Da LogP 3.43 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccc(F)cc1`
CHEMBL5207426	P47989	6.73	365.8 Da LogP 3.95 TPSA 96.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccc(Cl)cc1`
CHEMBL4160564	P47989	6.68	315.4 Da LogP 2.79 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N`
CHEMBL3594381	P47989	6.66	370.4 Da LogP 3.50 TPSA 117.2	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
CHEMBL5174688	P47989	6.62	285.3 Da LogP 1.70 TPSA 105.3	✓ Ro5	✓ Clean	`COCOc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N`
CHEMBL3594384	P47989	6.60	412.4 Da LogP 4.68 TPSA 117.2	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c…`
CHEMBL4159062	P47989	6.55	349.4 Da LogP 3.07 TPSA 115.5	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1[N+](=O)[O…`
CHEMBL4170789	P47989	6.55	343.4 Da LogP 3.43 TPSA 96.1	✓ Ro5	✓ Clean	`CC(C)CCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N`
QUE	P47989	6.55	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
CHEMBL3594382	P47989	6.50	384.4 Da LogP 3.90 TPSA 117.2	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
CHEMBL5197680	P47989	6.44	339.4 Da LogP 2.52 TPSA 105.3	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCC1CCOCC1`
CHEMBL4159488	P47989	6.42	329.4 Da LogP 3.18 TPSA 96.1	✓ Ro5	✓ Clean	`CCCCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N`
CHEMBL4176562	P47989	6.33	430.3 Da LogP 3.77 TPSA 72.3	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I`
CHEMBL3127132	P47989	6.30	323.4 Da LogP 2.26 TPSA 114.6	✓ Ro5	Alert	`CNc1nc(-c2ccc(OCC(C)C)c(C#N)c2)c(C#N)c(=O)[nH]1`
AGI	P47989	6.28	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O`
J8D	P47989	6.28	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O`
LU2	P47989	6.26	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`
CHEMBL3594380	P47989	6.22	356.3 Da LogP 3.11 TPSA 117.2	✓ Ro5	✓ Clean	`O=C(O)CCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
CHEMBL5993875	P47989	6.18	289.3 Da LogP 3.78 TPSA 81.3	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccccc2c1`
CHEMBL5169480	P47989	6.14	332.3 Da LogP 2.69 TPSA 109.0	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccncc1`
CHEMBL4162507	P47989	6.10	383.3 Da LogP 3.93 TPSA 72.3	✓ Ro5	✓ Clean	`CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1Br`
CHEMBL3594379	P47989	6.09	328.3 Da LogP 2.33 TPSA 117.2	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`

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
ZINC13536586	1.000	248.2 Da LogP 1.80 TPSA 91.1	✓ Ro5	✓ Clean	`N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1`
ZINC3869685	1.000	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3871576	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC5423	1.000	316.4 Da LogP 3.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O`
ZINC5733652	1.000	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O`
ZINC7343	1.000	299.3 Da LogP 2.87 TPSA 88.1	✓ Ro5	✓ Clean	`CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N`
ZINC6018559	0.857	314.3 Da LogP 2.89 TPSA 89.1	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1`
ZINC6018693	0.857	314.3 Da LogP 2.89 TPSA 89.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC`
ZINC3188	0.833	332.4 Da LogP 2.70 TPSA 103.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC[C@@H](C)CO)c(C#N)c2)sc1C(=O)O`
ZINC9240	0.833	332.4 Da LogP 2.70 TPSA 103.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC[C@H](C)CO)c(C#N)c2)sc1C(=O)O`
ZINC81991167	0.830	330.4 Da LogP 3.81 TPSA 72.2	✓ Ro5	✓ Clean	`COC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C`
ZINC519621	0.814	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O`
ZINC6536308	0.806	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12`
ZINC22011862	0.800	344.4 Da LogP 4.20 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C`
ZINC3872070	0.800	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC3869768	0.784	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC18185774	0.778	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC4349582	0.769	300.3 Da LogP 2.59 TPSA 111.1	✓ Ro5	Alert	`Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC885163341	0.759	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC3874317	0.757	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`
ZINC150226103	0.755	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)sc1C(=O)O`
ZINC140968743	0.750	335.4 Da LogP 3.55 TPSA 96.7	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(=O)O)c2)sc1C(=O)O`
ZINC885163362	0.745	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC3871358	0.744	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
ZINC57652	0.743	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12`
ZINC1592410	0.739	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC167578	0.738	253.7 Da LogP 3.47 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)O`
ZINC3875620	0.738	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1`
ZINC5732375	0.737	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1`
ZINC113901947	0.736	432.5 Da LogP 4.98 TPSA 109.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(-c3nc(C)c(C(=O)O)s3)c2)s…`
ZINC5004393	0.735	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	✓ Clean	`O=c1cc(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c12`
ZINC13838615	0.733	328.3 Da LogP 3.19 TPSA 78.1	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1`
ZINC14813748	0.733	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	Alert	`COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12`
ZINC196460167	0.733	328.3 Da LogP 3.19 TPSA 78.1	✓ Ro5	✓ Clean	`COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1`
ZINC2566088	0.733	358.3 Da LogP 3.20 TPSA 87.4	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O`
ZINC113662840	0.732	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CC[C@@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC113662842	0.732	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CC[C@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC5998961	0.727	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O`
ZINC13720379	0.723	385.9 Da LogP 4.98 TPSA 71.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1`
ZINC115956690	0.722	334.4 Da LogP 2.95 TPSA 102.5	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(N)=O)c2)sc1C(=O)O`
ZINC13520048	0.722	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC14756811	0.722	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12`
ZINC14756882	0.722	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1cc(-c2c(O)cccc2O)oc2cc(O)cc(O)c12`
ZINC517261	0.721	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	✓ Clean	`COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O`
ZINC5998785	0.721	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12`
ZINC6484604	0.721	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O`
ZINC13726645	0.720	386.9 Da LogP 4.81 TPSA 68.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1`
ZINC120273	0.718	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC5784821	0.718	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12`
ZINC22006866	0.711	328.3 Da LogP 3.19 TPSA 78.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(OC)cc(O)cc3o2)cc1OC`

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.