Protein profile

VK055_1844

octaprenyl methyl methoxy benzoquinone hydroxylase

Genome: KpATCC43816

Gene: AIK80450.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GK01

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Amino acids 391

Annotations 8

Features 19

PDB binders 7

Druggability 0.903

Overview

Basic information about this protein and its source genome.

Accession: VK055_1844
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80450.1
Status: annotated
Amino acids: 391
Structure source: AlphaFold + ColabFold

GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor. GO:0006744 The chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme. GO:0016709 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from NADH or NADPH and one other donor, and one atom of oxygen is incorporated into one donor. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.955
Human E-value: 2.71e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 79.284
DEG E-value: 0.0
Localization: Unknown
ColabFold pLDDT: 90.91

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 0.903

Structure A0A0H3GK01

Pocket Pocket 4

P2Rank 0.987

Structure A0A0H3GK01

Pocket Pocket 1

ColabFold model

FPocket 0.956 · Pocket 19

P2Rank 0.986 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 119 / 4744 genomes with a hit

Normalized 0.025

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.
GO:0006744 The chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme.
GO:0016709 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from NADH or NADPH and one other donor, and one atom of oxygen is incorporated into one donor.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0110142 A protein complex composed of enzymes and accessory factors of the ubiquinone (CoQ) biosynthesis pathway. In E. coli, the complex is composed of seven proteins: UbiE, F, G, H, I, J and K. In eukaryotes, the complex is located on the matrix face of the inner mitochondrial membrane and includes COQ3, COQ4, COQ5, COQ6, COQ7, COQ9.
GO:0008682 Catalysis of the reaction: a 6-methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol + donor-H2 + O2 = acceptor + a 3-demethylubiquinol + H2O.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
3	385	PANTHER	PTHR43876	UBIQUINONE BIOSYNTHESIS MONOOXYGENASE COQ6, MITOCHONDRIAL
6	340	Pfam	PF01494	FAD binding domain
6	340	InterPro	IPR002938	FAD-binding domain
294	307	ProSitePatterns	PS01304	ubiH/COQ6 monooxygenase family signature.
294	307	InterPro	IPR018168	Ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6, conserved site
7	390	NCBIfam	TIGR01988	ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6 family
7	390	InterPro	IPR010971	Ubiquinone biosynthesis hydroxylase UbiH/COQ6
259	390	FunFam	G3DSA:3.50.50.60:FF:000021	Ubiquinone biosynthesis monooxygenase COQ6
5	256	Gene3D	G3DSA:3.50.50.60	-
5	256	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
258	391	Gene3D	G3DSA:3.50.50.60	-
258	391	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
295	311	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
157	172	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
7	29	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
280	295	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
3	254	FunFam	G3DSA:3.50.50.60:FF:000048	2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol hydroxylase
6	383	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
6	383	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily

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_A0A0H3GK01	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1844	ColabFold	—	—	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
4				0.903

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				25.02	0.903
2				21.78	0.874

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
19				0.956
25				0.226

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				46.09	0.974
2				0.9	0.004

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.

74 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
61M	6SW2	Q9HWJ1	179.2 Da LogP 0.93 TPSA 80.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CC(=O)O)N`
7CK	2R0G	Q8KI25	355.4 Da LogP 4.84 TPSA 104.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]…`
FDA	3EPT	Q8KI25	787.6 Da LogP -1.75 TPSA 363.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
K2C	2R0P	Q8KI25	311.3 Da LogP 4.20 TPSA 60.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)N…`
KCT	4EIQ	Q8KI25	355.4 Da LogP 3.82 TPSA 98.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)N…`
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	6BRD	F2R776	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…`
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…`
CHEMBL16121	P52020	7.21	338.4 Da LogP 4.88 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
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)…`
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…`
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@…`
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…`
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)…`
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
ZINC1632635	1.000	282.3 Da LogP 3.32 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
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`
ZINC2560264	1.000	311.3 Da LogP 4.20 TPSA 60.7	✓ Ro5	✓ Clean	`O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21`
ZINC2565997	1.000	296.4 Da LogP 3.71 TPSA 87.0	✓ Ro5	Alert	`CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1`
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@…`
ZINC1857775325	0.780	327.3 Da LogP 3.90 TPSA 80.9	✓ Ro5	✓ Clean	`O=C1NCc2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccccc3c21`
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…`
ZINC1532172	0.750	212.2 Da LogP 1.37 TPSA 87.0	✓ Ro5	Alert	`CCCOC(=O)c1cc(O)c(O)c(O)c1`
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…`
ZINC33979795	0.676	268.3 Da LogP 2.76 TPSA 65.0	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1cc(OC)c(O)c(OC)c1`
ZINC13356583	0.667	207.2 Da LogP 1.71 TPSA 80.4	✓ Ro5	✓ Clean	`Nc1ccccc1C(=O)CCCC(=O)O`
ZINC14775741	0.647	484.4 Da LogP -1.04 TPSA 243.9	2 viol.	Alert	`O=C(O)c1cc(O)c(O)c(O[C@@H]2O[C@H](COC(=O)c3cc(O…`
ZINC343704	0.643	208.2 Da LogP 1.04 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CC(=O)c1ccccc1C(=O)O`
ZINC1568932	0.639	236.3 Da LogP 3.52 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568933	0.639	278.4 Da LogP 4.69 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568934	0.639	250.3 Da LogP 3.91 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC2023161	0.639	222.3 Da LogP 3.13 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCOC(=O)c1ccc(O)cc1`
ZINC2566003	0.639	264.4 Da LogP 4.30 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC390822240	0.639	256.2 Da LogP 0.82 TPSA 124.3	✓ Ro5	Alert	`O=C(O)CCCOC(=O)c1cc(O)c(O)c(O)c1`
ZINC4742719	0.639	446.0 Da LogP 3.56 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCOC(=O)c1cc(I)c(O)c(I)c1`
ZINC239025564	0.634	695.8 Da LogP 3.63 TPSA 195.0	2 viol.	Alert	`CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…`
ZINC239025565	0.634	695.8 Da LogP 3.63 TPSA 195.0	2 viol.	Alert	`CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…`
ZINC239025566	0.634	695.8 Da LogP 3.63 TPSA 195.0	2 viol.	Alert	`CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…`
ZINC239025567	0.634	695.8 Da LogP 3.63 TPSA 195.0	2 viol.	Alert	`CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…`
ZINC1059491	0.633	211.3 Da LogP 2.69 TPSA 43.1	✓ Ro5	✓ Clean	`Nc1ccccc1C(=O)Cc1ccccc1`
ZINC14422056	0.633	468.4 Da LogP -0.58 TPSA 223.7	2 viol.	Alert	`O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@…`

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.