Protein profile

PA4190

monooxygenase

Genome: NC_002516.2

Gene: PA4190 pqsL Structure source: Experimental + AlphaFold UniProt Q9HWJ1

Export view

Amino acids 398

Annotations 3

Features 15

PDB binders 15

Druggability 0.874

Overview

Basic information about this protein and its source genome.

Accession: PA4190
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4190 pqsL
Status: annotated
Amino acids: 398
Structure source: Experimental + AlphaFold

GO:0008688 Catalysis of the reaction: 3-(3-hydroxyphenyl)propionate + NADH + oxygen + H+ = 3-(2,3-dihydroxyphenyl)propionate + NAD+ + H2O. GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0019622 The chemical reactions and pathways resulting in the breakdown of 3-(3-hydroxy)phenylpropionate, a hydroxylated derivative of phenylpropionate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.05
Human E-value: 1.07e-08
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 0.874

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0008688 Catalysis of the reaction: 3-(3-hydroxyphenyl)propionate + NADH + oxygen + H+ = 3-(2,3-dihydroxyphenyl)propionate + NAD+ + H2O.
GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0019622 The chemical reactions and pathways resulting in the breakdown of 3-(3-hydroxy)phenylpropionate, a hydroxylated derivative of phenylpropionate.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
6	348	Pfam	PF01494	FAD binding domain
6	348	InterPro	IPR002938	FAD-binding domain
6	364	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
6	364	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
2	396	PANTHER	PTHR43476	3-(3-HYDROXY-PHENYL)PROPIONATE/3-HYDROXYCINNAMIC ACID HYDROXYLASE
284	299	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
7	29	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
299	315	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
336	352	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
153	168	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
133	272	Gene3D	G3DSA:3.30.9.10	-
48	114	Gene3D	G3DSA:3.30.9.10	-
276	392	Gene3D	G3DSA:3.50.50.60	-
276	392	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
376	398	MobiDBLite	mobidb-lite	consensus disorder prediction

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...

Legend High Medium Low

Structural evidence

4 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6SW2	X-ray	1.70 Å	A	100.0% 1-398	PDBe RCSB PDBj File	Viewing
PDB 2X3N	X-ray	1.75 Å	A	100.0% 1-398	PDBe RCSB PDBj File	Loaded
PDB 6FHO	X-ray	1.75 Å	A	100.0% 1-398	PDBe RCSB PDBj File	Loaded
PDB 6SW1	X-ray	1.80 Å	A	100.0% 1-398	PDBe RCSB PDBj File	Loaded
AlphaFold PA4190	AlphaFold	—	—	full sequence	—	Loaded

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				0.874

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				58.46	0.986
2				3.8	0.147

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				0.705

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.

125 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
61M	6SW2 1.70 Å Open crystal	179.2 Da LogP 0.93 TPSA 80.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CC(=O)O)N`

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
8EQ	5MZC	Q84HF5	285.7 Da LogP 2.12 TPSA 81.7	✓ Ro5	✓ Clean	`CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O`
8R5	5NAG	Q84HF5	346.8 Da LogP 4.03 TPSA 85.5	✓ Ro5	✓ Clean	`C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O`
8RB	5NAH	Q84HF5	361.8 Da LogP 3.74 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1ccc(nn1)[C@@H](C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O`
8RK	5NAB	Q84HF5	255.7 Da LogP 2.03 TPSA 72.4	✓ Ro5	✓ Clean	`Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O`
CPS	6C6N	Q14534	614.9 Da LogP 2.88 TPSA 147.0	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C…`
E0H	6FOZ	Q84HF5	257.1 Da LogP 3.95 TPSA 50.4	✓ Ro5	✓ Clean	`c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)Cl`
E0T	6FOY	Q84HF5	257.1 Da LogP 3.95 TPSA 50.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O`
EMV	6C6P	Q14534	449.7 Da LogP 7.48 TPSA 12.5	1 viol.	✓ Clean	`CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccs…`
FYK	5MZI	Q84HF5	297.7 Da LogP 2.26 TPSA 81.7	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O`
JHY	5FN0	Q84HF5	276.1 Da LogP 2.38 TPSA 72.4	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O`
KYN	5NAK	Q84HF5	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N`
OK1	5MZK	Q84HF5	325.7 Da LogP 2.90 TPSA 81.7	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)OCC3CCC3)OC(=O)N2CCC(=O)O`
RFH	6C7S	Q5YTV5	839.0 Da LogP 3.15 TPSA 248.0	2 viol.	Alert	`Cc1c(c2c(c3c1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](…`
RFP	5KOX	Q5YTV5	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`

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
CHEMBL434998	P52020	9.30	690.7 Da LogP 2.88 TPSA 223.4	2 viol.	✓ Clean	`C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@…`
CHEMBL336565	P52020	9.18	760.9 Da LogP 4.39 TPSA 212.4	2 viol.	✓ Clean	`C=C(CCC12OC(C(=O)OCCC(C)C)C(O)(C(=O)O)C(C(=O)O)…`
CHEMBL134888	P52020	9.06	780.9 Da LogP 4.54 TPSA 212.4	2 viol.	✓ Clean	`C=C(CCC12OC(C(=O)OCc3ccccc3)C(O)(C(=O)O)C(C(=O)…`
CHEMBL337391	P52020	8.74	704.8 Da LogP 2.97 TPSA 212.4	2 viol.	✓ Clean	`C=C(CCC12OC(C(=O)OC)C(O)(C(=O)O)C(C(=O)O)(O1)[C…`
8R8	Q84HF5	8.50	362.8 Da LogP 3.26 TPSA 94.6	✓ Ro5	✓ Clean	`C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)N(C(=O)O3)CCC(=O)O`
CHEMBL133373	P52020	8.35	704.8 Da LogP 2.97 TPSA 212.4	2 viol.	✓ Clean	`C=C(CCC12OC(C(=O)O)C(O)(C(=O)OC)C(C(=O)O)(O1)[C…`
CHEMBL15929	Q14534	7.70	444.7 Da LogP 5.52 TPSA 36.3	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL27885	Q14534	7.70	449.7 Da LogP 7.48 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)c…`
CHEMBL107546	Q14534	7.52	444.7 Da LogP 5.52 TPSA 36.3	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL108692	Q14534	7.52	433.7 Da LogP 5.96 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL281025	Q14534	7.30	474.7 Da LogP 4.88 TPSA 49.9	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL324433	Q14534	7.22	437.7 Da LogP 5.79 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL16121	P52020	7.21	338.4 Da LogP 4.88 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
CHEMBL107608	Q14534	7.16	445.7 Da LogP 6.29 TPSA 12.5	1 viol.	✓ Clean	`C=Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)…`
CHEMBL326008	Q14534	7.16	487.7 Da LogP 6.67 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
EKV	Q14534	7.16	447.7 Da LogP 4.78 TPSA 21.7	✓ Ro5	✓ Clean	`CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2c…`
CHEMBL26950	Q14534	7.05	488.7 Da LogP 5.27 TPSA 49.9	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(CC)S(=O)(=O)…`
CHEMBL27154	Q14534	7.05	556.8 Da LogP 6.60 TPSA 49.9	2 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL322059	Q14534	7.05	431.7 Da LogP 5.40 TPSA 12.5	1 viol.	✓ Clean	`CCN(CC#CC#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc…`
CHEMBL16178	Q14534	7.00	443.6 Da LogP 6.93 TPSA 12.5	1 viol.	✓ Clean	`CCN(CC#Cc1ccccc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1`
CHEMBL323953	Q14534	7.00	447.7 Da LogP 5.46 TPSA 29.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL434507	Q14534	7.00	432.7 Da LogP 5.99 TPSA 15.3	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(NC[Si](C)(C)c2ccc…`
CHEMBL86248	P52020	6.96	442.7 Da LogP 9.03 TPSA 25.1	1 viol.	✓ Clean	`CC(C)=CCCC1(C)OC1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)…`
CHEMBL110608	Q14534	6.92	433.7 Da LogP 5.96 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL108144	Q14534	6.89	433.7 Da LogP 6.52 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)Cc2cc…`
CHEMBL349197	P52020	6.89	914.7 Da LogP 4.45 TPSA 394.7	3 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
CHEMBL111126	Q14534	6.82	449.7 Da LogP 5.66 TPSA 21.7	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL26151	Q14534	6.82	469.7 Da LogP 4.21 TPSA 62.7	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL326241	Q14534	6.82	419.7 Da LogP 5.65 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL26596	Q14534	6.77	475.7 Da LogP 4.27 TPSA 62.7	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL26964	Q14534	6.77	502.7 Da LogP 5.66 TPSA 49.9	2 viol.	✓ Clean	`CCCN(CCOc1cccc(CN(CC)C/C=C/C#CC(C)(C)C)c1)S(=O)…`
CHEMBL282077	Q14534	6.70	493.7 Da LogP 4.69 TPSA 73.6	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL284197	Q14534	6.70	488.7 Da LogP 5.02 TPSA 49.9	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)C…`
CHEMBL27941	Q14534	6.68	556.8 Da LogP 6.60 TPSA 49.9	2 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL326204	Q14534	6.68	498.6 Da LogP 6.41 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL26077	Q14534	6.64	500.7 Da LogP 5.41 TPSA 49.9	2 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C2CC2)S(=O)(…`
CHEMBL26597	Q14534	6.60	474.7 Da LogP 4.88 TPSA 49.9	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL281666	Q14534	6.59	486.7 Da LogP 4.95 TPSA 49.9	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL267332	Q14534	6.57	484.7 Da LogP 7.87 TPSA 61.2	1 viol.	Alert	`CCN(CC#Cc1cccc(N=[N+]=[N-])c1)Cc1cccc(OCc2cc(-c…`
CHEMBL26723	Q14534	6.54	459.7 Da LogP 5.42 TPSA 46.6	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cc…`
CHEMBL25755	Q14534	6.52	553.6 Da LogP 5.64 TPSA 49.9	2 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL27365	Q14534	6.48	547.6 Da LogP 5.58 TPSA 49.9	2 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL26592	Q14534	6.41	553.6 Da LogP 5.64 TPSA 49.9	2 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c…`
CHEMBL321207	Q14534	6.40	454.1 Da LogP 6.30 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL280972	Q14534	6.35	460.7 Da LogP 4.53 TPSA 58.6	✓ Ro5	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCNS(=O)(=O)c2cc…`
CHEMBL382408	P52020	6.33	940.7 Da LogP 1.69 TPSA 444.2	3 viol.	Alert	`O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
CHEMBL1881960	Q84HF5	6.30	204.0 Da LogP 2.84 TPSA 46.3	✓ Ro5	✓ Clean	`Oc1nc2cc(Cl)c(Cl)cc2o1`
CHEMBL16004	Q14534	6.28	460.7 Da LogP 6.59 TPSA 61.2	1 viol.	Alert	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL39504	P52020	6.27	882.7 Da LogP 4.96 TPSA 354.3	3 viol.	Alert	`O=C(O[C@@H]1[C@@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(…`
CHEMBL464675	P52020	6.23	394.6 Da LogP 6.44 TPSA 87.0	1 viol.	Alert	`CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
CHEMBL447974	P52020	6.20	636.5 Da LogP -0.28 TPSA 310.7	3 viol.	Alert	`O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
KDH	P52020	6.16	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)…`
65D	P52020	6.08	282.3 Da LogP 3.32 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O`
CHEMBL517784	P52020	6.08	562.7 Da LogP 6.62 TPSA 174.0	3 viol.	Alert	`CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCC…`
CHEMBL111114	Q14534	6.06	449.7 Da LogP 5.66 TPSA 21.7	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL465724	P52020	6.03	506.5 Da LogP 5.06 TPSA 174.0	3 viol.	Alert	`CCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCC)…`
CHEMBL16120	Q14534	6.02	484.7 Da LogP 7.87 TPSA 61.2	1 viol.	Alert	`CCN(CC#Cc1ccc(N=[N+]=[N-])cc1)Cc1cccc(OCc2cc(-c…`
CHEMBL109348	Q14534	6.00	465.8 Da LogP 6.37 TPSA 12.5	1 viol.	✓ Clean	`CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc…`
CHEMBL111684	Q14534	6.00	443.7 Da LogP 5.63 TPSA 12.5	1 viol.	✓ Clean	`C#Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)…`
CHEMBL144948	P52020	6.00	473.8 Da LogP 8.00 TPSA 50.1	1 viol.	✓ Clean	`CNCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCN…`

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
ZINC156744	1.000	257.1 Da LogP 3.95 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1`
ZINC157395	1.000	257.1 Da LogP 3.95 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cccc(Cl)c2Cl)o1`
ZINC1632635	1.000	282.3 Da LogP 3.32 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC1772582269	1.000	361.8 Da LogP 3.74 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nn1`
ZINC2002123	1.000	310.4 Da LogP 4.10 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC2510146	1.000	254.3 Da LogP 2.54 TPSA 87.0	✓ Ro5	Alert	`CCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC2565997	1.000	296.4 Da LogP 3.71 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC263620741	1.000	276.1 Da LogP 2.38 TPSA 72.4	✓ Ro5	✓ Clean	`O=C(O)CCn1c(=O)oc2cc(Cl)c(Cl)cc21`
ZINC33861415	1.000	338.4 Da LogP 4.88 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC3870412	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC3870413	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC3870414	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC3870415	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC1665979	0.871	226.2 Da LogP 1.76 TPSA 87.0	✓ Ro5	Alert	`CCCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC14436185	0.854	472.4 Da LogP 2.54 TPSA 186.4	2 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC3978503	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
ZINC4534390	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c…`
ZINC4544252	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1…`
ZINC8681494	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
ZINC14727965	0.848	426.4 Da LogP 2.82 TPSA 156.9	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)…`
ZINC13458828	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
ZINC13458830	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C…`
ZINC13458833	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
ZINC13458835	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C…`
ZINC149783562	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
ZINC2053487685	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@…`
ZINC238766080	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
ZINC253529689	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C…`
ZINC4096316	0.814	484.4 Da LogP -1.26 TPSA 243.9	2 viol.	Alert	`O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`
ZINC216719276	0.788	266.6 Da LogP 3.00 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1`
ZINC509254	0.765	236.7 Da LogP 3.61 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(C(=O)O)o2)cc1Cl`
ZINC685937834	0.765	266.6 Da LogP 3.00 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1`
ZINC21992193	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC21992196	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC21992198	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC21992201	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC280585	0.758	222.6 Da LogP 3.30 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2Cl)o1`
ZINC1532172	0.750	212.2 Da LogP 1.37 TPSA 87.0	✓ Ro5	Alert	`CCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC11690128	0.743	255.1 Da LogP 4.46 TPSA 30.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1`
ZINC20136236	0.743	256.1 Da LogP 3.35 TPSA 56.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1`
ZINC334163158	0.743	236.7 Da LogP 3.61 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)O)o2)ccc1Cl`
ZINC4868352	0.743	240.6 Da LogP 3.44 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)o1`
ZINC6471205	0.743	240.6 Da LogP 3.44 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)c(F)c2)o1`
ZINC73640308	0.743	237.6 Da LogP 2.88 TPSA 76.5	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)O)o2)ccc1Cl`
ZINC98063971	0.743	301.5 Da LogP 4.06 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Br)c(Cl)c2)o1`
ZINC142906	0.735	255.1 Da LogP 4.46 TPSA 30.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1`
ZINC20136229	0.735	256.1 Da LogP 3.35 TPSA 56.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1`
ZINC72399572	0.733	492.7 Da LogP 3.43 TPSA 93.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@…`
ZINC14642643	0.722	456.4 Da LogP 2.83 TPSA 166.1	1 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC157138	0.722	236.7 Da LogP 3.61 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1-c1ccc(C(=O)O)o1`

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.