Protein profile

PA1054

monovalent cation/H+ antiporter subunit A

Genome: NC_002516.2

Gene: PA1054 Structure source: AlphaFold UniProt Q9I4S0

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Amino acids 933

Annotations 3

Features 98

PDB binders 15

Druggability 0.88

Overview

Basic information about this protein and its source genome.

Accession: PA1054
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1054
Status: annotated
Amino acids: 933
Structure source: AlphaFold

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:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out). GO:0035725 A process in which a sodium ion is transported from one side of a membrane to the other by means of some agent such as a transporter or pore.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.092
Human E-value: 2.7799999999999995e-48
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 0.88

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

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:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out).
GO:0035725 A process in which a sodium ion is transported from one side of a membrane to the other by means of some agent such as a transporter or pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

98 records

Show feature table

Start	End	DB	Term	Name
462	484	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
460	483	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
647	651	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
132	151	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
269	291	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	SignalP_EUK	SignalP-TM	SignalP-TM
324	346	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
129	151	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
152	162	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
200	219	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	126	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	110	Pfam	PF00662	NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminus
62	110	InterPro	IPR001516	NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminal
163	185	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
611	674	Pfam	PF13244	MBH, subunit D
611	674	InterPro	IPR025383	MrpA C-terminal/MbhD
686	708	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
591	601	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
503	523	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
317	321	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
873	891	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
675	685	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
4	21	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
570	592	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
602	621	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
685	766	Pfam	PF20501	MBH, subunit E
685	766	InterPro	IPR046806	MrpA C-terminal/MbhE
769	787	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
390	408	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
622	625	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
810	814	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
205	230	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
351	373	PRINTS	PR01435	NADH-plastoquinone oxidoreductase chain 5 signature
77	97	PRINTS	PR01435	NADH-plastoquinone oxidoreductase chain 5 signature
256	278	PRINTS	PR01435	NADH-plastoquinone oxidoreductase chain 5 signature
409	427	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	263	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
415	434	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
75	100	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
306	318	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
150	171	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
103	123	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
216	237	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
238	264	PRINTS	PR01434	NADH-ubiquinone oxidoreductase chain 5 signature
126	401	Pfam	PF00361	Proton-conducting membrane transporter
126	401	InterPro	IPR001750	NADH:quinone oxidoreductase/Mrp antiporter, membrane subunit
896	918	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
297	314	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
787	809	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
409	431	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
231	241	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
264	268	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
268	290	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
428	459	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
499	521	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
652	674	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
847	872	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
836	846	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
602	621	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
347	366	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
815	835	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
626	646	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
854	876	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
186	204	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
788	809	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
367	389	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
749	768	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	316	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
226	248	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	346	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
892	914	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
819	841	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
788	911	Pfam	PF04039	Domain related to MnhB subunit of Na+/H+ antiporter
788	911	InterPro	IPR007182	Na+/H+ antiporter MnhB subunit-related protein
127	131	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
28	50	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
687	709	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
569	590	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
97	107	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
709	748	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
626	648	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	96	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
745	767	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	76	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
524	568	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
292	297	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
484	502	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
367	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
652	674	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	777	PANTHER	PTHR43373	NA(+)/H(+) ANTIPORTER SUBUNIT
106	125	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
915	933	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
3	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
163	185	TMHMM	TMhelix	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 PA1054	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				0.852
3				0.72
13				0.568

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.

65 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	6G2J	P03921	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
BCR	6L7O	Q8DKX9	536.9 Da LogP 12.61 TPSA 0.0	2 viol.	✓ Clean	`CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C…`
CDL	6G2J	P03921	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
DGD	6KHI	Q8DKX9	949.3 Da LogP 7.61 TPSA 231.1	4 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C…`
EHZ	6G2J	P03921	584.7 Da LogP 3.04 TPSA 182.5	2 viol.	✓ Clean	`CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H]…`
FES	6G2J	P03921	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
LHG	6KHI	Q8DKX9	723.0 Da LogP 9.89 TPSA 148.8	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@…`
LMG	6HUM	Q8DKX9	787.2 Da LogP 9.78 TPSA 152.0	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C…`
LMT	7D3U	A0A221C8X2	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…`
PC1	6G2J	P03921	790.2 Da LogP 12.17 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])…`
PL9	6KHJ	Q8DKX9	749.2 Da LogP 16.57 TPSA 34.1	2 viol.	Alert	`CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=…`
PQN	6L7P	Q8DKX9	450.7 Da LogP 9.16 TPSA 34.1	1 viol.	Alert	`CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CCC[C@H](C)CC…`
PTY	6Z16	B7GL84	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
SQD	6KHI	Q8DKX9	795.1 Da LogP 8.12 TPSA 186.1	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H]([C@H]([C…`
UMQ	4HE8	Q56227	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)…`

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
ZINC102191119	1.000	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO…`
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…`
ZINC58649551	1.000	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)…`
ZINC102191158	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@…`
ZINC14880758	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC[…`
ZINC14880760	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OC[C…`
ZINC53683910	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[…`
ZINC62592202	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@…`
ZINC62592203	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C…`
ZINC62592204	0.795	484.6 Da LogP 3.86 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC…`
ZINC96094841	0.795	456.5 Da LogP 3.08 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C…`
ZINC102190506	0.729	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	0.729	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC36178999	0.711	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC36179002	0.711	424.5 Da LogP 4.27 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC`
ZINC44830468	0.711	346.5 Da LogP 4.93 TPSA 60.7	✓ Ro5	✓ Clean	`CC1=C(/C=C\C(C)=C/C=C/C(C)=C\CCC(O)(O)O)C(C)(C)…`
ZINC95908757	0.711	346.5 Da LogP 4.93 TPSA 60.7	✓ Ro5	✓ Clean	`CC1=C(/C=C\C(C)=C/C=C\C(C)=C/CCC(O)(O)O)C(C)(C)…`
ZINC27416437	0.708	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	0.708	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC13543394	0.694	455.4 Da LogP 2.15 TPSA 171.7	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)…`
ZINC5820131	0.689	368.4 Da LogP 2.71 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCC`
ZINC5820134	0.689	368.4 Da LogP 2.71 TPSA 119.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC`
ZINC13544781	0.686	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C…`
ZINC13544783	0.686	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543439	0.667	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543441	0.667	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC17284934	0.650	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1`
ZINC17284937	0.650	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1`
ZINC22061499	0.650	220.4 Da LogP 4.01 TPSA 20.2	✓ Ro5	✓ Clean	`CC1=C(/C=C/C(C)=C/CO)C(C)(C)CCC1`
ZINC4430042	0.650	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1`
ZINC65748979	0.650	214.4 Da LogP 4.65 TPSA 0.0	✓ Ro5	✓ Clean	`C#C/C=C(C)/C=C/C1=C(C)CCCC1(C)C`
ZINC8613746	0.650	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1`
ZINC257355159	0.648	496.6 Da LogP -1.71 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)…`
ZINC257355160	0.648	496.6 Da LogP -1.71 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)…`
ZINC257355161	0.648	496.6 Da LogP -1.71 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)…`
ZINC257355162	0.648	496.6 Da LogP -1.71 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)…`
ZINC257373326	0.648	468.5 Da LogP -2.49 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C…`
ZINC257373327	0.648	468.5 Da LogP -2.49 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C…`
ZINC257373328	0.648	468.5 Da LogP -2.49 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C…`
ZINC257373329	0.648	468.5 Da LogP -2.49 TPSA 195.6	2 viol.	✓ Clean	`CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C…`
ZINC36079847	0.636	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC`
ZINC8214428	0.636	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC`
ZINC100297583	0.628	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477	0.628	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478	0.628	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2516268	0.628	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269	0.628	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190	0.628	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC77313111	0.628	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8674155	0.628	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`

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.