Protein profile

PA0242

hypothetical protein

Genome: NC_002516.2

Gene: quiC1 PA0242 Structure source: AlphaFold UniProt Q9I6P6

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Amino acids 634

Annotations 6

Features 24

PDB binders 3

Druggability 0.763

Overview

Basic information about this protein and its source genome.

Accession: PA0242
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: quiC1 PA0242
Status: annotated
Amino acids: 634
Structure source: AlphaFold

4.2.1.118

GO:0046565 Catalysis of the reaction: 3-dehydroshikimate = 3,4-dihydroxybenzoate + H2O. 3,4-dihydroxybenzoate is also known as protocatechuate. GO:0046872 Binding to a metal ion. GO:0046279 The chemical reactions and pathways resulting in the formation of 3,4-dihydroxybenzoate. GO:0019631 The chemical reactions and pathways resulting in the breakdown of quinate, the anion of quinic acid. GO:0019633 The chemical reactions and pathways resulting in the breakdown of shikimate, (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate, the anion of shikimic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.523
Human E-value: 1.29e-06
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 0.763

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MQRSIATVSLSGTLPEKLEAIAAAGFDGVEIFENDLLHYDGSPRDVRRLCADLGLEILLFQPFRDFEGCRRERLGRNLERAERKFDLMQELGTDLVLVCSNVAADALGEPALLADDLRQLAERAAVRGLRIGYEALAWGRQVNTWEQAWDLVRRADQANLGLILDSFHTLSLDGDPRGIADLPGEKIFFVQMADAPLLAMDVLEWSRHFRCFPGQGGFDLAGFLAPVVASGYRGPLSLEVFNDGFRAAPTRANAVDGLRSLLYLEEKTREHLQRQTPHVAVDELFAPPPASLCDGIEFLEFAVDETLGARLGQWLQRLGFARAGEHRSKNVSLLRQGDINLVLNAEPYSFAHGFFEAHGPSLCATALCVRDAGQALERARAYGGQPYRGLLGPNEREIPAVRALDGSLLYLVERHTEGRSIYDSDFVTNDADTSGLGLRRVDHVALALPAEGLDSWVLFYKSLFDFGADDEVVLPDPYGLVTSRAVRSPCGSVRLPLNISEDRNTAIARSLSSYRGSGVHHIAFDCADIFAAVAQAKEAGVALLEIPLNYYDDLAARFDFDDEFLSELAYYNVLYDRDAQGGELFHVFTEPFEERFFFEILQRRHGYAGYGAANVPVRLAAMAQARRGVRRVKL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

4.2.1.118

Gene Ontology (GO)

GO:0046565 Catalysis of the reaction: 3-dehydroshikimate = 3,4-dihydroxybenzoate + H2O. 3,4-dihydroxybenzoate is also known as protocatechuate.
GO:0046872 Binding to a metal ion.
GO:0046279 The chemical reactions and pathways resulting in the formation of 3,4-dihydroxybenzoate.
GO:0019631 The chemical reactions and pathways resulting in the breakdown of quinate, the anion of quinic acid.
GO:0019633 The chemical reactions and pathways resulting in the breakdown of shikimate, (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate, the anion of shikimic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
438	631	Gene3D	G3DSA:3.10.180.10	-
438	631	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
440	590	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
440	590	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
1	268	Gene3D	G3DSA:3.20.20.150	-
292	621	SUPERFAMILY	SSF54593	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
292	621	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
1	269	SUPERFAMILY	SSF51658	Xylose isomerase-like
1	269	InterPro	IPR036237	Xylose isomerase-like superfamily
294	426	Pfam	PF14696	Hydroxyphenylpyruvate dioxygenase, HPPD, N-terminal
290	437	Gene3D	G3DSA:3.10.180.10	-
290	437	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
1	335	PANTHER	PTHR12110	HYDROXYPYRUVATE ISOMERASE
441	565	Pfam	PF00903	Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily
441	565	InterPro	IPR004360	Glyoxalase/fosfomycin resistance/dioxygenase domain
1	627	Hamap	MF_02238	3-dehydroshikimate dehydratase.
1	627	InterPro	IPR043700	3-dehydroshikimate dehydratase
295	414	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
295	414	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
296	427	CDD	cd08342	HPPD_N_like
296	427	InterPro	IPR041736	4-hydroxyphenylpyruvate dioxygenase, N-terminal
18	261	Pfam	PF01261	Xylose isomerase-like TIM barrel
18	261	InterPro	IPR013022	Xylose isomerase-like, TIM barrel domain
71	91	Coils	Coil	Coil

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 PA0242	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				0.703
2				0.596
17				0.259

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.

81 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
EMC	1CJX	P80064	229.7 Da LogP 0.97 TPSA 0.0	✓ Ro5	✓ Clean	`CC[Hg+]`
HHH	2R5V	O52791	168.1 Da LogP 0.51 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H](C(=O)O)O)O`
RMN	3ZGJ	Q9Z4X7	152.1 Da LogP 0.80 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](C(=O)O)O`

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
CHEMBL309664	Q02110	7.82	214.6 Da LogP 2.14 TPSA 43.4	✓ Ro5	Alert	`O=C1CCCC(OC(=O)C2CC2)=C1Cl`
CHEMBL76394	Q02110	7.55	259.1 Da LogP 2.30 TPSA 43.4	✓ Ro5	Alert	`O=C1CCCC(OC(=O)C2CC2)=C1Br`
CHEMBL23622	Q02110	7.52	180.2 Da LogP 1.58 TPSA 43.4	✓ Ro5	✓ Clean	`O=C1C=C(OC(=O)C2CC2)CCC1`
CHEMBL1337	Q02110	7.40	329.2 Da LogP 2.73 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O…`
CHEMBL308262	Q02110	7.40	320.3 Da LogP 1.72 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)C1CC(=O)C(C(=O)C2CC2)=C(OC(=O)C2CC2)C1`
NTD	Q02110	7.40	329.2 Da LogP 3.20 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2…`
CHEMBL73467	Q02110	7.35	328.8 Da LogP 2.33 TPSA 88.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1`
CHEMBL72081	Q02110	7.16	166.2 Da LogP 1.19 TPSA 43.4	✓ Ro5	✓ Clean	`O=C1C=C(OC(=O)C2CC2)CC1`
CHEMBL307048	Q02110	7.05	252.3 Da LogP 1.37 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)C1CC(=O)C=C(OC(=O)C2CC2)C1`
CHEMBL26162	Q02110	6.96	168.2 Da LogP 1.58 TPSA 43.4	✓ Ro5	✓ Clean	`CCC(=O)OC1=CC(=O)CCC1`
CHEMBL308315	Q02110	6.96	230.2 Da LogP 2.11 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)C1CC1`
CHEMBL169696	Q02110	6.80	261.2 Da LogP 1.72 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]`
CHEMBL71679	Q02110	6.80	261.2 Da LogP 2.19 TPSA 97.5	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1=C(O)c1ccccc1[N+](=O)[O-]`
CHEMBL166893	Q02110	6.60	284.2 Da LogP 2.83 TPSA 51.2	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1C(F)(F)F`
CHEMBL72722	Q02110	6.60	178.2 Da LogP 1.71 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(Oc1cccc(O)c1)C1CC1`
CHEMBL75673	Q02110	6.60	284.2 Da LogP 3.30 TPSA 54.4	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1=C(O)c1ccccc1C(F)(F)F`
CHEMBL311041	Q02110	6.48	208.3 Da LogP 2.21 TPSA 43.4	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C=C(OC(=O)C2CC2)C1`
CHEMBL166951	Q02110	6.30	250.7 Da LogP 2.46 TPSA 51.2	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1Cl`
CHEMBL295478	Q02110	6.30	176.2 Da LogP 1.51 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1OCC(c2ccccc2)=C1O`
CHEMBL72258	Q02110	6.30	250.7 Da LogP 2.93 TPSA 54.4	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1=C(O)c1ccccc1Cl`
CHEMBL72843	Q02110	6.28	279.7 Da LogP 3.35 TPSA 80.4	✓ Ro5	✓ Clean	`O=C1CCC=C(Cl)/C1=C(/O)c1ccccc1[N+](=O)[O-]`
CHEMBL168906	Q02110	6.25	295.1 Da LogP 2.57 TPSA 51.2	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1Br`
CHEMBL307635	Q02110	6.25	295.1 Da LogP 3.04 TPSA 54.4	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1=C(O)c1ccccc1Br`
CHEMBL23677	Q02110	6.16	166.2 Da LogP 2.40 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OC1=CCCCC1)C1CC1`
CHEMBL4100001	Q02110	6.16	247.2 Da LogP 2.54 TPSA 77.3	✓ Ro5	✓ Clean	`O=C1CCCCC1C(=O)c1ccccc1[N+](=O)[O-]`
CHEMBL71673	Q02110	6.16	247.2 Da LogP 3.01 TPSA 80.4	✓ Ro5	✓ Clean	`O=C1CCCC/C1=C(/O)c1ccccc1[N+](=O)[O-]`
CHEMBL165937	Q02110	6.12	342.1 Da LogP 2.41 TPSA 51.2	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccccc1I`
CHEMBL447840	Q02110	6.12	342.1 Da LogP 2.88 TPSA 54.4	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1=C(O)c1ccccc1I`

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
ZINC13836349	1.000	252.3 Da LogP 1.37 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CC(=O)C=C(OC(=O)C2CC2)C1`
ZINC13836350	1.000	252.3 Da LogP 1.37 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CC(=O)C=C(OC(=O)C2CC2)C1`
ZINC34140163	0.800	226.2 Da LogP -0.08 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc([C@H](O)C(=O)O)cc1`
ZINC34140164	0.789	226.2 Da LogP -0.08 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc([C@@H](O)C(=O)O)cc1`
ZINC34140165	0.789	226.2 Da LogP -0.08 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1ccc([C@@H](O)C(=O)O)cc1`
ZINC84558633	0.657	254.3 Da LogP 3.79 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(Oc1cccc(Oc2ccccc2)c1)C1CC1`
ZINC44126143	0.654	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1cccc(-c2ccccc2)c1`
ZINC44126147	0.654	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1cccc(-c2ccccc2)c1`
ZINC1593509	0.643	236.3 Da LogP 3.15 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1OCC(c2ccccc2)=C1c1ccccc1`
ZINC100014475	0.625	329.2 Da LogP 2.73 TPSA 94.3	✓ Ro5	✓ Clean	`O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O…`
ZINC236100	0.625	212.2 Da LogP 2.60 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)[C@H](O)c1ccccc1`
ZINC5569597	0.625	244.2 Da LogP 2.31 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)C(c1ccc(O)cc1)c1ccc(O)cc1`
ZINC57129	0.625	231.0 Da LogP 1.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc(Br)cc1`
ZINC57130	0.625	231.0 Da LogP 1.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1ccc(Br)cc1`
ZINC76	0.625	212.2 Da LogP 2.60 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)[C@@H](O)c1ccccc1`
ZINC2514330	0.622	228.2 Da LogP 3.69 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CCC1`
ZINC2514375	0.622	242.2 Da LogP 4.08 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CCCC1`
ZINC296657	0.619	266.3 Da LogP 3.01 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)c1ccccc1`
ZINC2514285	0.611	214.2 Da LogP 3.30 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CC1`
ZINC2514418	0.605	256.3 Da LogP 4.47 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1C(F)(F)F)C1CCCCC1`
ZINC1081134	0.605	235.1 Da LogP 2.31 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]`
ZINC163532	0.605	233.2 Da LogP 1.85 TPSA 59.8	✓ Ro5	✓ Clean	`CN(C)C(=O)Oc1cc(=O)oc2ccccc12`
ZINC480093	0.605	282.3 Da LogP 3.37 TPSA 65.7	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)Oc1cc(=O)oc2ccccc12`
ZINC100004255	0.600	328.8 Da LogP 1.86 TPSA 85.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1`
ZINC383640	0.600	212.2 Da LogP 3.16 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(Oc1ccc2ccccc2c1)C1CC1`
ZINC364978	0.595	204.3 Da LogP 3.09 TPSA 26.3	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)C2CCCC2)c1`
ZINC156578	0.594	208.7 Da LogP 3.71 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Cl)C1CCCC1`
ZINC139900688	0.593	278.0 Da LogP 1.41 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1cccc(I)c1`
ZINC139900833	0.593	278.0 Da LogP 1.41 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1cccc(I)c1`
ZINC2511051	0.593	231.0 Da LogP 1.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1cccc(Br)c1`
ZINC29568701	0.593	202.2 Da LogP 1.96 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1ccc2ccccc2c1`
ZINC29568704	0.593	202.2 Da LogP 1.96 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc2ccccc2c1`
ZINC4241859	0.593	231.0 Da LogP 1.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1cccc(Br)c1`
ZINC185393	0.591	270.3 Da LogP 2.72 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1`
ZINC185398	0.591	270.3 Da LogP 2.72 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1`
ZINC185401	0.591	270.3 Da LogP 2.72 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1`
ZINC34687	0.591	212.2 Da LogP 2.90 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)C(c1ccccc1)c1ccccc1`
ZINC5465706	0.591	252.3 Da LogP 3.90 TPSA 39.4	✓ Ro5	✓ Clean	`O=C(Oc1ccc2oc3ccccc3c2c1)C1CC1`
ZINC43560616	0.588	253.1 Da LogP 3.82 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Br)C1CCCC1`
ZINC84537129	0.588	239.1 Da LogP 3.43 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1Br)C1CCC1`
ZINC2511048	0.586	244.2 Da LogP 2.60 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1cccc(Oc2ccccc2)c1`
ZINC4269713	0.586	244.2 Da LogP 2.60 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1cccc(Oc2ccccc2)c1`
ZINC89064176	0.583	242.3 Da LogP 2.26 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)C(c1ccccc1)c1ccccc1`
ZINC89064177	0.583	242.3 Da LogP 2.26 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)C(c1ccccc1)c1ccccc1`
ZINC3310940	0.579	283.2 Da LogP 3.93 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(Oc1cccc(Br)c1)C1CCCCC1`
ZINC477015	0.579	306.3 Da LogP 3.69 TPSA 69.7	✓ Ro5	✓ Clean	`O=c1cc(Oc2cc(=O)oc3ccccc23)c2ccccc2o1`
ZINC138567018	0.578	260.3 Da LogP 2.42 TPSA 60.4	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1C(=O)[C@@H]1CCCCC1=O`
ZINC138567151	0.578	260.3 Da LogP 2.42 TPSA 60.4	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1C(=O)[C@H]1CCCCC1=O`
ZINC2205960	0.578	356.4 Da LogP 4.53 TPSA 56.5	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)C(c1ccccc1)c1ccccc1`
ZINC547056	0.578	256.2 Da LogP 2.61 TPSA 69.7	✓ Ro5	✓ Clean	`O=C(Oc1cc(=O)oc2ccccc12)c1ccco1`

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.