Protein profile

KP13_03684

Ubiquinol oxidase subunit 1

Genome: KpKP13

Gene: AHE46024.1 cyoB Structure source: AlphaFold + ColabFold UniProt A0A0H3GNJ6

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Amino acids 663

Annotations 11

Features 83

PDB binders 30

Druggability 0.998

Overview

Basic information about this protein and its source genome.

Accession: KP13_03684
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46024.1 cyoB
Status: annotated
Amino acids: 663
Structure source: AlphaFold + ColabFold

7.1.1.3

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: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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.139
Human E-value: 9.23e-109
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 50.24
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 96.93

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 0.998

Structure A0A0H3GNJ6

Pocket Pocket 26

P2Rank 0.999

Structure A0A0H3GNJ6

Pocket Pocket 1

ColabFold model

FPocket 0.997 · Pocket 1

P2Rank 0.999 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 214 / 4744 genomes with a hit

Normalized 0.045

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:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.
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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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: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:0046872 Binding to a metal ion.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

83 records

Show feature table

Start	End	DB	Term	Name
437	456	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
256	274	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
404	414	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
214	232	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
628	663	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
146	170	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
140	162	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
56	503	Pfam	PF00115	Cytochrome C and Quinol oxidase polypeptide I
56	503	InterPro	IPR000883	Cytochrome c oxidase subunit I
15	37	TMHMM	TMhelix	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.
59	79	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	126	Phobius	TRANSMEMBRANE	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.
491	518	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	298	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	58	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
480	490	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
57	79	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
45	567	PANTHER	PTHR10422	CYTOCHROME C OXIDASE SUBUNIT 1
45	567	InterPro	IPR000883	Cytochrome c oxidase subunit I
105	127	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
594	627	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
415	436	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
457	479	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	559	ProSiteProfiles	PS50855	Cytochrome oxidase subunit I profile.
39	559	InterPro	IPR023616	Cytochrome c oxidase-like, subunit I domain
310	332	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
127	145	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
275	297	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	189	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
16	38	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
519	593	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
335	345	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
380	403	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
346	368	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	102	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
233	255	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.
48	552	CDD	cd01662	Ubiquinol_Oxidase_I
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
299	309	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
457	479	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.
227	246	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
227	246	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
383	401	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
383	401	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
47	72	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
47	72	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
411	430	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
411	430	InterPro	IPR000883	Cytochrome c oxidase subunit I
166	178	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
166	178	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
461	482	PRINTS	PR01165	Cytochrome c oxidase subunit I signature
461	482	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
2	647	NCBIfam	TIGR02843	cytochrome o ubiquinol oxidase subunit I
2	647	InterPro	IPR014207	Cytochrome o ubiquinol oxidase, subunit I
590	612	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
310	334	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
382	404	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
190	213	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	379	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
414	436	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	552	Gene3D	G3DSA:1.20.210.10	-
52	552	InterPro	IPR036927	Cytochrome c oxidase-like, subunit I 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_A0A0H3GNJ6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03684	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
26				0.998
42				0.822
4				0.233

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	Score	Probability
1	132.66	0.998
2	12.89	0.666
3	10.33	0.555
4	8.46	0.451
5	5.19	0.24

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				0.997
39				0.987
22				0.336

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	Score	Probability
1	119.42	0.998
2	18.1	0.815
3	9.26	0.496
4	7.07	0.367
5	5.17	0.239

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.

89 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`
AZI	1OCZ	P00396	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
CDL	6HWH	A0R0M4	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
CHD	1V54	P00396	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	1OCO	P00396	28.0 Da LogP -0.04 TPSA 19.9	✓ Ro5	✓ Clean	`[C-]#[O+]`
CQX	6JY3	P00396	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	1V54	P00396	127.1 Da LogP -0.01 TPSA 0.0	✓ Ro5	✓ Clean	`[Cu][Cu]`
DCW	2DYS	P00396	224.3 Da LogP 2.95 TPSA 41.1	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NC2CCCCC2`
DMU	1V54	P00396	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	6HWH	A0R0M4	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FME	5WAU	P00396	177.2 Da LogP -0.06 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@@H](C(=O)O)NC=O`
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…`
O	6NKN	P00396	18.0 Da LogP -0.82 TPSA 31.5	✓ Ro5	✓ Clean	`O`
OXY	2Y69	P00396	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
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…`
PEK	1V54	P00396	768.1 Da LogP 11.94 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN…`
PER	2OCC	P00396	32.0 Da LogP -2.38 TPSA 46.1	✓ Ro5	✓ Clean	`[O-][O-]`
PGV	1V54	P00396	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	P00396	759.1 Da LogP 11.58 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N…`
TGL	1V54	P00396	891.5 Da LogP 18.77 TPSA 78.9	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC…`
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
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@…`
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]…`
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…`
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@…`
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…`
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[…`
ZINC17654239	1.000	314.5 Da LogP 4.79 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCCOC(=O)CCCCCCC`
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]…`
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…`
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…`
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…`
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…`
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[…`
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`
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`
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…`
ZINC44123745	1.000	252.4 Da LogP 3.73 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)NC1CCCCCC1`
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](…`
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…`
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@…`
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@…`
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@…`
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.