Protein profile

PA0108

cytochrome C oxidase subunit III

Genome: NC_002516.2

Gene: coIII PA0108 Structure source: AlphaFold UniProt Q9I724

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Amino acids 295

Annotations 9

Features 38

PDB binders 34

Druggability 0.73

Overview

Basic information about this protein and its source genome.

Accession: PA0108
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: coIII PA0108
Status: annotated
Amino acids: 295
Structure source: AlphaFold

7.1.1.9

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:0045277 A part of the respiratory chain, containing the 13 polypeptide subunits of cytochrome c oxidase, including cytochrome a and cytochrome a3. Catalyzes the oxidation of reduced cytochrome c by dioxygen (O2). 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:0019646 A process in which a series of electron carriers operate together to transfer electrons from donors such as NADH and FADH2 to oxygen to generate a transmembrane electrochemical gradient. 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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 38.542
Human E-value: 1.1500000000000002e-47
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 0.73

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

7.1.1.9

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:0045277 A part of the respiratory chain, containing the 13 polypeptide subunits of cytochrome c oxidase, including cytochrome a and cytochrome a3. Catalyzes the oxidation of reduced cytochrome c by dioxygen (O2).
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:0019646 A process in which a series of electron carriers operate together to transfer electrons from donors such as NADH and FADH2 to oxygen to generate a transmembrane electrochemical gradient.
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: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:0009055 A molecular function representing the directed movement of electrons from one molecular entity to another, typically mediated by electron carriers or acceptors, resulting in the transfer of energy and/or the reduction-oxidation (redox) transformation of chemical species. This activity is fundamental to various biological processes, including cellular respiration and photosynthesis, as well as numerous enzymatic reactions involved in metabolic pathways.
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.

38 records

Show feature table

Start	End	DB	Term	Name
1	14	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
244	261	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
220	242	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
228	256	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	294	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	75	Gene3D	G3DSA:1.10.287.70	-
193	210	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
257	275	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	294	Pfam	PF00510	Cytochrome c oxidase subunit III
7	294	InterPro	IPR000298	Cytochrome c oxidase subunit III-like
161	180	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	295	PANTHER	PTHR11403	CYTOCHROME C OXIDASE SUBUNIT III
1	295	InterPro	IPR024791	Cytochrome c oxidase subunit III
3	295	ProSiteProfiles	PS50253	Heme-copper oxidase subunit III family profile.
3	295	InterPro	IPR000298	Cytochrome c oxidase subunit III-like
276	294	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
295	295	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
88	110	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	69	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	158	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	294	SUPERFAMILY	SSF81452	Cytochrome c oxidase subunit III-like
3	294	InterPro	IPR035973	Cytochrome c oxidase subunit III-like superfamily
35	45	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
180	190	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
159	179	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	294	CDD	cd01665	Cyt_c_Oxidase_III
17	294	InterPro	IPR033945	Cytochrome c oxidase subunit III domain
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	295	FunFam	G3DSA:1.20.120.80:FF:000003	Cytochrome c oxidase subunit 3
70	89	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
191	208	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
45	67	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
90	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	295	Gene3D	G3DSA:1.20.120.80	-
77	295	InterPro	IPR013833	Cytochrome c oxidase, subunit III, 4-helical bundle
209	227	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	76	FunFam	G3DSA:1.10.287.70:FF:000082	Cytochrome c oxidase subunit 3

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

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 PA0108	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				0.73
2				0.522

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.

84 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	1M56	P84153	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]…`
6PH	6YMX	P00420	592.8 Da LogP 8.95 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)C…`
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`
7PH	6YMX	P00420	564.7 Da LogP 8.17 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP…`
8PE	6YMX	P00420	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC…`
9PE	6YMX	P00420	593.8 Da LogP 7.77 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P…`
AZI	5Z84	P00415	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
CDL	5Z62	P00414	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
CHD	1V54	P00415	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
CMO	3AG1	P00415	28.0 Da LogP -0.04 TPSA 19.9	✓ Ro5	✓ Clean	`[C-]#[O+]`
CN3	6YMX	P00420	834.9 Da LogP 7.02 TPSA 236.9	3 viol.	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C…`
CN5	6YMX	P00420	634.6 Da LogP 5.59 TPSA 184.3	3 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P…`
CQX	6JY3	P00415	364.5 Da LogP 0.96 TPSA 108.6	✓ Ro5	✓ Clean	`CCCCCCCCCCOCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O…`
CUA	6HU9	P00420	127.1 Da LogP -0.01 TPSA 0.0	✓ Ro5	✓ Clean	`[Cu][Cu]`
DCW	2DYS	P00415	224.3 Da LogP 2.95 TPSA 41.1	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NC2CCCCC2`
DMU	1V54	P00415	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
FES	6HU9	P00420	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FME	5WAU	P00415	177.2 Da LogP -0.06 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@@H](C(=O)O)NC=O`
LMU	5WEH	P84153	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O…`
O	6NKN	P00415	18.0 Da LogP -0.82 TPSA 31.5	✓ Ro5	✓ Clean	`O`
OXY	2Y69	P00415	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
PCF	6HU9	P00420	734.1 Da LogP 10.61 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC…`
PEE	5Z62	P00414	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
PEF	6T0B	P00420	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)…`
PEK	1V54	P00415	768.1 Da LogP 11.94 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN…`
PER	2ZXW	P00415	32.0 Da LogP -2.38 TPSA 46.1	✓ Ro5	✓ Clean	`[O-][O-]`
PGV	1V54	P00415	749.0 Da LogP 10.45 TPSA 148.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H…`
PSC	1V54	P00415	759.1 Da LogP 11.58 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N…`
PTY	6YMX	P00420	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
TGL	1V54	P00415	891.5 Da LogP 18.77 TPSA 78.9	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC…`
UQ6	6HU9	P00420	592.9 Da LogP 11.56 TPSA 58.9	2 viol.	✓ Clean	`Cc1c(c(c(c(c1O)OC)OC)O)C\C=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).

No ChEMBL hits found through similar proteins.

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
ZINC100028164	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@…`
ZINC118912549	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@…`
ZINC118912550	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@…`
ZINC118914076	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@…`
ZINC157375	1.000	224.3 Da LogP 2.95 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)NC1CCCCC1`
ZINC1636271	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)…`
ZINC17654071	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[…`
ZINC1857524335	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C…`
ZINC1857524336	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2060993461	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)…`
ZINC2060993462	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)…`
ZINC2060993463	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)…`
ZINC2060993464	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)…`
ZINC245204447	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C…`
ZINC245239737	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C…`
ZINC249681106	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O…`
ZINC252479567	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)…`
ZINC253497472	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)…`
ZINC253497473	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C…`
ZINC253497474	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)…`
ZINC253497475	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C…`
ZINC253536099	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C…`
ZINC253536101	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C…`
ZINC257345209	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[…`
ZINC257354841	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](C[C…`
ZINC257360748	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[…`
ZINC257360749	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[…`
ZINC29747682	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H…`
ZINC370205	1.000	252.4 Da LogP 3.73 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCCCC1)NC1CCCCC1`
ZINC376044	1.000	238.4 Da LogP 3.34 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)NC1CCCCC1`
ZINC40164229	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H…`
ZINC40164245	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H…`
ZINC40164313	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C…`
ZINC43352176	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C…`
ZINC43352180	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@…`
ZINC44123745	1.000	252.4 Da LogP 3.73 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)NC1CCCCCC1`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC599380959	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C…`
ZINC6858022	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H…`
ZINC6920392	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@…`
ZINC70691804	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C…`
ZINC70691805	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C[C@…`
ZINC8214946	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[…`
ZINC8214947	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](C[C@…`
ZINC8214948	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C…`
ZINC85603116	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C…`
ZINC95099755	1.000	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)…`

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.