Protein profile

PA0106

cytochrome C oxidase subunit I

Genome: NC_002516.2

Gene: PA0106 coxA Structure source: AlphaFold UniProt Q9I726

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Amino acids 530

Annotations 11

Features 78

PDB binders 25

Druggability 0.704

Overview

Basic information about this protein and its source genome.

Accession: PA0106
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0106 coxA
Status: annotated
Amino acids: 530
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:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring. GO:0046872 Binding to a metal ion. GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.824
Human E-value: 4.03e-154
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 0.704

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)

7.1.1.9

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:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring.
GO:0046872 Binding to a metal ion.
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:0006119 The phosphorylation of ADP to ATP that accompanies the oxidation of a metabolite through the operation of the respiratory chain. Oxidation of compounds establishes a proton gradient across the membrane, providing the energy for ATP synthesis.
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.

78 records

Show feature table

Start	End	DB	Term	Name
38	59	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	529	NCBIfam	TIGR02891	cytochrome c oxidase subunit I
26	529	InterPro	IPR014241	Cytochrome c oxidase, subunit I bacterial type
161	183	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
343	353	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	37	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
320	342	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
431	453	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
254	308	ProSitePatterns	PS00077	Heme-copper oxidase catalytic subunit, copper B binding region signature.
254	308	InterPro	IPR023615	Cytochrome c oxidase, subunit I, copper-binding site
101	120	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
354	378	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
119	141	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	343	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
322	343	InterPro	IPR000883	Cytochrome c oxidase subunit I
142	154	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
142	154	InterPro	IPR000883	Cytochrome c oxidase subunit I
25	50	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
25	50	InterPro	IPR000883	Cytochrome c oxidase subunit I
99	123	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
99	123	InterPro	IPR000883	Cytochrome c oxidase subunit I
201	220	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
201	220	InterPro	IPR000883	Cytochrome c oxidase subunit I
357	375	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
357	375	InterPro	IPR000883	Cytochrome c oxidase subunit I
385	404	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
385	404	InterPro	IPR000883	Cytochrome c oxidase subunit I
72	95	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
72	95	InterPro	IPR000883	Cytochrome c oxidase subunit I
435	456	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
435	456	InterPro	IPR000883	Cytochrome c oxidase subunit I
252	273	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
252	273	InterPro	IPR000883	Cytochrome c oxidase subunit I
172	190	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
172	190	InterPro	IPR000883	Cytochrome c oxidase subunit I
298	313	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
298	313	InterPro	IPR000883	Cytochrome c oxidase subunit I
23	530	PANTHER	PTHR10422	CYTOCHROME C OXIDASE SUBUNIT 1
23	530	InterPro	IPR000883	Cytochrome c oxidase subunit I
34	477	Pfam	PF00115	Cytochrome C and Quinol oxidase polypeptide I
34	477	InterPro	IPR000883	Cytochrome c oxidase subunit I
121	141	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
190	200	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
23	529	SUPERFAMILY	SSF81442	Cytochrome c oxidase subunit I-like
23	529	InterPro	IPR036927	Cytochrome c oxidase-like, subunit I superfamily
35	57	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
435	453	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	530	FunFam	G3DSA:1.20.210.10:FF:000004	Cytochrome c oxidase subunit 1
454	472	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
60	78	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
320	342	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
261	280	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
473	493	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
230	260	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
392	414	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
468	490	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
283	305	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
201	229	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	530	Gene3D	G3DSA:1.20.210.10	-
12	530	InterPro	IPR036927	Cytochrome c oxidase-like, subunit I superfamily
26	530	ProSiteProfiles	PS50855	Cytochrome oxidase subunit I profile.
26	530	InterPro	IPR023616	Cytochrome c oxidase-like, subunit I domain
315	319	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
292	314	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
355	377	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	514	CDD	cd01663	Cyt_c_Oxidase_I
30	514	InterPro	IPR033944	Cytochrome c oxidase subunit I domain
142	160	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
161	189	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
254	276	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
203	225	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
494	530	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
379	389	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
390	414	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
79	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
281	291	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
415	434	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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 PA0106	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				0.65
3				0.21

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	P33517	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
6PH	6YMX	P00401	592.8 Da LogP 8.95 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)C…`
7PH	6YMX	P00401	564.7 Da LogP 8.17 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP…`
8PE	6YMX	P00401	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC…`
9PE	6YMX	P00401	593.8 Da LogP 7.77 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P…`
CDL	5Z62	P00395	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
CN3	6YMX	P00401	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	P00401	634.6 Da LogP 5.59 TPSA 184.3	3 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P…`
CUA	6HU9	P00401	127.1 Da LogP -0.01 TPSA 0.0	✓ Ro5	✓ Clean	`[Cu][Cu]`
DMU	2GSM	P33517	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…`
DXC	3DTU	P33517	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
FES	6HU9	P00401	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
HTH	3OMN	Q3J5A7	148.2 Da LogP -0.11 TPSA 60.7	✓ Ro5	✓ Clean	`CCCC[C@H]([C@H](CO)O)O`
HTO	3DTU	P33517	148.2 Da LogP -0.11 TPSA 60.7	✓ Ro5	✓ Clean	`CCCC[C@H]([C@@H](CO)O)O`
LDA	1AR1	P98002	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
LMT	3EHB	P98002	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
LMU	5WEH	P33517	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…`
PCF	6HU9	P00401	734.1 Da LogP 10.61 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC…`
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…`
PEF	6T0B	P00401	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)…`
PEO	3HB3	P98002	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
PER	3EHB	P98002	32.0 Da LogP -2.38 TPSA 46.1	✓ Ro5	✓ Clean	`[O-][O-]`
PTY	6YMX	P00401	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
TRD	2GSM	P33517	184.4 Da LogP 5.32 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCC`
UQ6	6HU9	P00401	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).

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
ZINC100053689	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]…`
ZINC100053691	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@H…`
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…`
ZINC12493596	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC1501015302	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…`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146	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]…`
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]…`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223	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…`
ZINC252695224	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…`
ZINC252695225	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…`
ZINC252695226	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…`
ZINC257356883	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
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`
ZINC36178999	1.000	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC36179002	1.000	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC`
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@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940	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@…`
ZINC70669941	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@…`
ZINC70669942	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@…`
ZINC70669943	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@…`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	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…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
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(…`
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…`
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(…`

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.