Protein profile

PA1318

cytochrome o ubiquinol oxidase subunit I

Genome: NC_002516.2

Gene: PA1318 cyoB Structure source: AlphaFold UniProt Q9I426

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Amino acids 658

Annotations 11

Features 83

PDB binders 16

Druggability 0.863

Overview

Basic information about this protein and its source genome.

Accession: PA1318
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1318 cyoB
Status: annotated
Amino acids: 658
Structure source: AlphaFold

7.1.1.3

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0009486 Catalysis of the reaction: 2 ubiquinol + O2 + 4 H+ = 2 ubiquinone + 2 H2O + 4 H+ [periplasmic space]. GO:0004129 Catalysis of the reaction: 4 Fe(II)-[cytochrome c] + O2 + 8 H+(in) = 4 Fe(III)-[cytochrome c] + 2 H2O + 4 H+(out). GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring. GO:0046872 Binding to a metal ion. GO:0016682 Catalysis of an oxidation-reduction (redox) reaction in which a diphenol, or related compound, acts as a hydrogen or electron donor and reduces oxygen.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.335
Human E-value: 1.64e-111
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

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 0.863

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

7.1.1.3

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0009486 Catalysis of the reaction: 2 ubiquinol + O2 + 4 H+ = 2 ubiquinone + 2 H2O + 4 H+ [periplasmic space].
GO:0004129 Catalysis of the reaction: 4 Fe(II)-[cytochrome c] + O2 + 8 H+(in) = 4 Fe(III)-[cytochrome c] + 2 H2O + 4 H+(out).
GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring.
GO:0046872 Binding to a metal ion.
GO:0016682 Catalysis of an oxidation-reduction (redox) reaction in which a diphenol, or related compound, acts as a hydrogen or electron donor and reduces oxygen.
GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.
GO:0015990 The transport of protons against an electrochemical gradient, using energy from electron transport.
GO:0022904 A process in which a series of electron carriers operate together to transfer electrons from donors such as NADH and FADH2 to any of several different terminal electron acceptors to generate a transmembrane electrochemical gradient.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

83 records

Show feature table

Start	End	DB	Term	Name
287	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
494	518	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
139	160	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
494	516	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
380	403	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	127	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
306	316	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
16	38	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
590	612	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
280	334	ProSitePatterns	PS00077	Heme-copper oxidase catalytic subunit, copper B binding region signature.
280	334	InterPro	IPR023615	Cytochrome c oxidase, subunit I, copper-binding site
475	493	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
52	552	FunFam	G3DSA:1.20.210.10:FF:000002	Cytochrome o ubiquinol oxidase, subunit I
234	256	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	368	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
612	658	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
59	83	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	15	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
39	58	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
590	611	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
347	369	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
43	559	SUPERFAMILY	SSF81442	Cytochrome c oxidase subunit I-like
43	559	InterPro	IPR036927	Cytochrome c oxidase-like, subunit I superfamily
423	445	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
256	286	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
140	162	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	647	NCBIfam	TIGR02843	cytochrome o ubiquinol oxidase subunit I
2	647	InterPro	IPR014207	Cytochrome o ubiquinol oxidase, subunit I
15	37	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
105	127	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
161	188	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
337	347	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
128	138	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
519	589	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
57	79	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
191	213	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
418	440	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
56	504	Pfam	PF00115	Cytochrome C and Quinol oxidase polypeptide I
56	504	InterPro	IPR000883	Cytochrome c oxidase subunit I
317	336	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
381	403	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	552	CDD	cd01662	Ubiquinol_Oxidase_I
446	456	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
189	213	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
84	102	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
166	178	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
166	178	InterPro	IPR000883	Cytochrome c oxidase subunit I
348	369	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
348	369	InterPro	IPR000883	Cytochrome c oxidase subunit I
324	339	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
324	339	InterPro	IPR000883	Cytochrome c oxidase subunit I
411	430	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
411	430	InterPro	IPR000883	Cytochrome c oxidase subunit I
461	482	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
461	482	InterPro	IPR000883	Cytochrome c oxidase subunit I
97	120	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
97	120	InterPro	IPR000883	Cytochrome c oxidase subunit I
278	299	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
278	299	InterPro	IPR000883	Cytochrome c oxidase subunit I
47	72	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
47	72	InterPro	IPR000883	Cytochrome c oxidase subunit I
124	148	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
124	148	InterPro	IPR000883	Cytochrome c oxidase subunit I
198	216	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
198	216	InterPro	IPR000883	Cytochrome c oxidase subunit I
227	246	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
227	246	InterPro	IPR000883	Cytochrome c oxidase subunit I
383	401	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
383	401	InterPro	IPR000883	Cytochrome c oxidase subunit I
457	474	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
214	233	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
369	379	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
31	564	Gene3D	G3DSA:1.20.210.10	-
31	564	InterPro	IPR036927	Cytochrome c oxidase-like, subunit I superfamily
45	564	PANTHER	PTHR10422	CYTOCHROME C OXIDASE SUBUNIT 1
45	564	InterPro	IPR000883	Cytochrome c oxidase subunit I
39	559	ProSiteProfiles	PS50855	Cytochrome oxidase subunit I profile.
39	559	InterPro	IPR023616	Cytochrome c oxidase-like, subunit I domain
457	479	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
310	332	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
404	422	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
234	255	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1318	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				0.863
16				0.227

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.

75 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
3PE	6WTI	P0ABI8	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
4AG	2YEV	P98005	568.9 Da LogP 10.40 TPSA 72.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC…`
5PL	2YEV	P98005	1233.7 Da LogP 15.13 TPSA 245.7	4 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1[C@@H]…`
7E8	2YEV	P98005	300.4 Da LogP 3.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O`
7E9	2YEV	P98005	300.4 Da LogP 3.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)OC(CO)CO`
CDL	5Z62	P00395	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
CUA	2YEV	P98005	127.1 Da LogP -0.01 TPSA 0.0	✓ Ro5	✓ Clean	`[Cu][Cu]`
FES	6HWH	A0R0M4	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
HEO	1FFT	P0ABI8	838.9 Da LogP 8.07 TPSA 110.7	2 viol.	✓ Clean	`Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)…`
HQO	6KOE	P34956	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(c2ccccc2[n+]1[O-])O`
IHQ	6KOC	P34956	385.2 Da LogP 4.36 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC1=C(C(=O)c2ccccc2N1O)I`
MQ7	6KOB	P34956	649.0 Da LogP 14.10 TPSA 34.1	2 viol.	Alert	`CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC…`
MQ9	6HWH	A0R0M4	785.3 Da LogP 17.55 TPSA 34.1	2 viol.	Alert	`CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC…`
PEE	5Z62	P00395	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
U9V	6WTI	P0ABI8	524.9 Da LogP 10.65 TPSA 52.6	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCC`
UQ8	6WTI	P0ABI8	727.1 Da LogP 14.40 TPSA 52.6	2 viol.	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CC\C=C(/C)\CC…`

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
CHEMBL1774043	P00395	6.89	576.6 Da LogP 6.08 TPSA 95.9	2 viol.	✓ Clean	`COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c…`
CHEMBL1773877	P00395	6.62	604.6 Da LogP 5.84 TPSA 105.1	2 viol.	✓ Clean	`Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)…`
CHEMBL441414	P00395	6.55	248.3 Da LogP 2.58 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1`
CHEMBL5568511	P00395	6.49	337.4 Da LogP 2.85 TPSA 87.4	✓ Ro5	Alert	`CCc1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1`
CHEMBL1200699	P00395	—	462.5 Da LogP -1.17 TPSA 213.1	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
CHEMBL4744682	P00395	—	896.4 Da LogP 2.32 TPSA 210.7	2 viol.	✓ Clean	`C[C@H]1c2ccc(NC(=O)CCCCCCCC[P+](c3ccccc3)(c3ccc…`
CHEMBL4760290	P00395	—	924.5 Da LogP 3.10 TPSA 210.7	2 viol.	✓ Clean	`C[C@H]1c2ccc(NC(=O)CCCCCCCCCC[P+](c3ccccc3)(c3c…`
CHEMBL4795726	P00395	—	1323.5 Da LogP 12.07 TPSA 197.2	3 viol.	✓ Clean	`CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O…`
CHEMBL4798758	P00395	—	938.5 Da LogP 3.49 TPSA 210.7	2 viol.	✓ Clean	`C[C@H]1c2ccc(NC(=O)CCCCCCCCCCC[P+](c3ccccc3)(c3…`

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
ZINC102190506	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC1529909	1.000	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]`
ZINC17654239	1.000	314.5 Da LogP 4.79 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCOC(=O)CCCCCCC`
ZINC28218857	1.000	248.3 Da LogP 2.58 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1`
ZINC28220807	1.000	248.3 Da LogP 2.58 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1`
ZINC106046010	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`
ZINC13783291	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
ZINC1530626	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`
ZINC16248871	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
ZINC16248873	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
ZINC21984604	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(…`
ZINC227256849	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`
ZINC239322021	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`
ZINC28713782	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
ZINC35024602	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(…`
ZINC35024605	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C…`
ZINC35024607	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`
ZINC36386945	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(…`
ZINC4245687	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C…`
ZINC8034239	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`
ZINC8681705	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
ZINC27416437	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC1532641	0.972	318.4 Da LogP 4.04 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O`
ZINC4691823	0.952	258.4 Da LogP 3.23 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCCC(=O)OCCOC(=O)CCCCC`
ZINC100302690	0.875	258.4 Da LogP 4.10 TPSA 35.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OCCOC`
ZINC101034896	0.875	402.6 Da LogP 4.83 TPSA 71.1	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC`
ZINC206748657	0.875	374.5 Da LogP 4.05 TPSA 71.1	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCC`
ZINC218215426	0.875	402.6 Da LogP 4.83 TPSA 71.1	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCC`
ZINC1608549	0.870	200.3 Da LogP 3.69 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCCC`
ZINC1608718	0.870	214.3 Da LogP 4.08 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCCCC`
ZINC1615264	0.870	214.3 Da LogP 4.08 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)CCCCC`
ZINC1677794	0.870	200.3 Da LogP 3.69 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCC(=O)OCCCCC`
ZINC1684740	0.870	200.3 Da LogP 3.69 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCOC(=O)CCCCC`
ZINC1684760	0.870	228.4 Da LogP 4.47 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)CCCCC`
ZINC1845930	0.870	228.4 Da LogP 4.47 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)CCCCCC`
ZINC2034460	0.870	228.4 Da LogP 4.47 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OCCCC`
ZINC2039906	0.870	228.4 Da LogP 4.47 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCCCCC`
ZINC2516185	0.870	214.3 Da LogP 4.08 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OCCC`
ZINC32147174	0.870	214.3 Da LogP 4.08 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCOC(=O)CCCCCC`
ZINC3875771	0.870	314.5 Da LogP 4.79 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCCCOC(=O)CCCCC(=O)OCCCCCC`
ZINC85590383	0.870	242.4 Da LogP 4.86 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OCCC`
ZINC85936592	0.870	242.4 Da LogP 4.86 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OCCCCC`
ZINC86022556	0.870	242.4 Da LogP 4.86 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)CCCCCCC`
ZINC5820125	0.833	346.5 Da LogP 3.27 TPSA 71.1	✓ Ro5	✓ Clean	`CCCCCC(=O)OCCOCCOCCOC(=O)CCCCC`
ZINC3875764	0.826	314.5 Da LogP 4.79 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCOC(=O)CCCCCCCCC(=O)OCCCC`
ZINC4100226	0.826	300.4 Da LogP 4.40 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCOC(=O)CCCCCCCC(=O)OCCCC`
ZINC4410479	0.826	286.4 Da LogP 4.01 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCCC(=O)OCCCCOC(=O)CCCCC`
ZINC4721921	0.826	272.4 Da LogP 3.62 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCOC(=O)CCCCCC(=O)OCCCC`

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.