Protein profile

PA3739

sodium/hydrogen antiporter

Genome: NC_002516.2

Gene: PA3739 Structure source: AlphaFold UniProt Q9HXQ5

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Amino acids 611

Annotations 9

Features 53

PDB binders 4

Druggability 0.76

Overview

Basic information about this protein and its source genome.

Accession: PA3739
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3739
Status: annotated
Amino acids: 611
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:0015386 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: K+(in) + H+(out) = K+(out) + H+(in). GO:0030007 A homeostatic process involved in the maintenance of a steady state level of potassium ions within a cell. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out). GO:1902600 The directed movement of a proton across a membrane.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 23.871
Human E-value: 6.76e-07
Gut microbiome off-target: hit
Essential (DEG): N
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 0.76

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MDQNAILLALGGIGAAALLSQWLAWRLRLPAILFLLLSGIVAGPLLGWLDPDEMFGPLLFPLVSLAVALILFEGSLTLHFSEWKEIGTVVHRMVTIGALSTWGVIALAAHYLLDFSWEMALLFGTLTLVTGPTVIVPMLRVVRPKAAVANILRWEGIVIDPIGALLAVVVYSFIISSGEGDGWLHSLQTFGGVILCGSLFGILGGWALGIVLRRHWLPDYLHNLATLAAVLGVFIASNRVMHESGLLAVTLMGMGLANMKGVDVRQILHFKENLSVLLISGLFILLAARLDINALLGLGPAALLVLLLIQFVARPLNVALSTWGSPLSWRERALLSWIAPRGIVAAAVSAIFAIRLSAEGHAQAALLVPLTFLVIIGTVVLQSATARPLARLLKVAEPSPSGYLIVGANPVGRAIGKALKSLGSRVLLTDSSWENIRAARMDNLPTYFGNPTSQHAEAHLDLVGIGHLLGVSPAGELNTLAAMRFRHEFGHRQLFGLPTSQEAKRTDKHRSSDEHRGRPLGQRPLTYAQFASLLSRGAEIRTTLLTDTFGWNDYQALHGESAILLFARDPNGRMHVATPQSTLAPGTGWTLLSLIDAEPSVSKSQATEIAD

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 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:0015386 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: K+(in) + H+(out) = K+(out) + H+(in).
GO:0030007 A homeostatic process involved in the maintenance of a steady state level of potassium ions within a cell.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out).
GO:1902600 The directed movement of a proton across a membrane.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0006813 The directed movement of potassium ions (K+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0006812 The directed movement of a monoatomic cation, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Monatomic cations (also called simple cations) are positively charged ions consisting of exactly one atom.

Sequence Features

Domain/signature hits from InterPro and related databases.

53 records

Show feature table

Start	End	DB	Term	Name
187	208	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
119	142	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.
314	333	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
244	262	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	273	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
220	238	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
382	611	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
364	386	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
401	507	Gene3D	G3DSA:3.40.50.720	-
239	243	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
50	54	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
114	118	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
154	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	153	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
296	313	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
403	491	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
403	491	InterPro	IPR036291	NAD(P)-binding domain superfamily
362	381	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
266	288	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	390	Pfam	PF00999	Sodium/hydrogen exchanger family
14	390	InterPro	IPR006153	Cation/H+ exchanger
502	520	MobiDBLite	mobidb-lite	consensus disorder prediction
31	49	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	361	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
191	213	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
88	110	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	30	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
334	356	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
93	113	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
120	142	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
403	492	Pfam	PF02254	TrkA-N domain
403	492	InterPro	IPR003148	Regulator of K+ conductance, N-terminal
6	24	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	397	Gene3D	G3DSA:1.20.1530.20	-
3	397	InterPro	IPR038770	Sodium/solute symporter superfamily
295	313	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
59	81	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
55	72	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
402	495	ProSiteProfiles	PS51201	RCK N-terminal domain profile.
402	495	InterPro	IPR003148	Regulator of K+ conductance, N-terminal
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
497	521	MobiDBLite	mobidb-lite	consensus disorder prediction
291	295	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
31	49	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
154	175	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	553	PANTHER	PTHR32507	NA(+)/H(+) ANTIPORTER 1
209	219	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
333	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
73	92	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
176	186	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
274	290	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

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 PA3739	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				0.76
4				0.71
13				0.407

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.

154 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
BOG	4CZ8	Q9UZ55	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)…`
FLC	4CZ8	Q9UZ55	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
PTY	4CZ8	Q9UZ55	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
TAM	4CZB	Q60362	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
CHEMBL3904640	P48764	9.70	525.3 Da LogP 4.42 TPSA 98.6	1 viol.	✓ Clean	`N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…`
CHEMBL3973684	P48764	9.30	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL5176968	P48764	8.90	1179.1 Da LogP 4.20 TPSA 235.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3897251	P26433	8.85	1263.5 Da LogP 3.08 TPSA 293.5	3 viol.	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c…`
CHEMBL3990220	P48764	8.80	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5170002	P48764	8.80	1087.0 Da LogP 5.79 TPSA 193.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3942614	P48764	8.70	1225.1 Da LogP 7.78 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3967635	P48764	8.70	489.9 Da LogP 4.39 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3987020	P48764	8.70	1349.2 Da LogP 3.82 TPSA 293.5	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202545	P48764	8.70	1219.1 Da LogP 5.80 TPSA 236.5	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3968241	P26433	8.60	1119.4 Da LogP 4.67 TPSA 236.5	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3948263	P48764	8.58	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL4283742	P48764	8.58	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL5845250	P48764	8.58	904.5 Da LogP 2.54 TPSA 226.2	2 viol.	✓ Clean	`CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN…`
CHEMBL3950900	P48764	8.55	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOC…`
CHEMBL3954388	P48764	8.55	1067.3 Da LogP 3.60 TPSA 236.5	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(S(=O)(=O)NCCO…`
CHEMBL5861528	P48764	8.55	731.3 Da LogP 2.61 TPSA 178.6	2 viol.	✓ Clean	`COCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(N…`
CHEMBL3937928	P48764	8.53	1218.2 Da LogP 6.35 TPSA 238.4	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3894457	P26433	8.50	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL3921641	P48764	8.50	1104.2 Da LogP 4.67 TPSA 212.4	2 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3972753	P48764	8.45	1315.3 Da LogP 5.94 TPSA 288.5	4 viol.	✓ Clean	`N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…`
CHEMBL3923266	P48764	8.40	1504.6 Da LogP 5.00 TPSA 366.5	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOC…`
CHEMBL3932620	P26433	8.40	1334.3 Da LogP 4.38 TPSA 294.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3946835	P48764	8.40	455.4 Da LogP 3.86 TPSA 72.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3956501	P48764	8.40	1172.2 Da LogP 5.19 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(F)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(…`
CHEMBL3967281	P48764	8.40	1427.5 Da LogP 0.60 TPSA 468.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3968950	P48764	8.40	1339.5 Da LogP 3.65 TPSA 393.8	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3978001	P48764	8.40	499.5 Da LogP 3.49 TPSA 78.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL5183104	P48764	8.40	1091.0 Da LogP 4.16 TPSA 217.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…`
CHEMBL5815625	P48764	8.40	775.3 Da LogP 2.63 TPSA 187.9	2 viol.	✓ Clean	`COCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3n…`
CHEMBL3947060	P48764	8.37	1994.9 Da LogP 6.39 TPSA 469.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4279223	P48764	8.37	1994.9 Da LogP 6.39 TPSA 469.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3976345	P48764	8.35	1147.5 Da LogP 5.45 TPSA 236.5	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3979252	P48764	8.35	1905.9 Da LogP 8.16 TPSA 364.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO…`
CHEMBL3909990	P48764	8.30	1137.4 Da LogP 6.23 TPSA 212.4	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3911722	P48764	8.30	1136.2 Da LogP 4.91 TPSA 236.5	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)…`
CHEMBL3972891	P48764	8.30	1207.1 Da LogP 3.77 TPSA 252.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5977305	P48764	8.30	893.4 Da LogP 0.54 TPSA 294.4	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL3965836	P48764	8.25	1235.6 Da LogP 5.48 TPSA 254.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@…`
CHEMBL3914729	P48764	8.22	455.4 Da LogP 3.74 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3301627	P26433	8.20	1218.0 Da LogP 7.00 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3891308	P26433	8.20	1205.1 Da LogP 6.21 TPSA 236.5	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3908976	P48764	8.20	1289.2 Da LogP 5.22 TPSA 276.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3909231	P48764	8.20	1256.3 Da LogP 4.20 TPSA 276.9	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL3913347	P48764	8.20	1437.5 Da LogP 3.21 TPSA 429.8	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2n…`
CHEMBL3946862	P48764	8.20	1718.8 Da LogP 1.54 TPSA 502.2	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCO…`
CHEMBL3949556	P48764	8.20	1573.7 Da LogP 2.70 TPSA 424.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3954142	P48764	8.20	1905.9 Da LogP 9.09 TPSA 357.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3977506	P48764	8.20	1233.2 Da LogP 6.90 TPSA 218.9	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL4280644	P48764	8.20	1272.7 Da LogP 4.71 TPSA 276.9	3 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
CHEMBL4289638	P48764	8.20	1205.1 Da LogP 6.51 TPSA 227.7	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5747985	P48764	8.20	849.4 Da LogP 0.83 TPSA 254.9	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5828476	P48764	8.20	917.5 Da LogP 0.57 TPSA 252.1	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5846806	P48764	8.20	1219.1 Da LogP 6.56 TPSA 227.7	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5948265	P48764	8.20	1290.3 Da LogP 6.12 TPSA 239.7	4 viol.	✓ Clean	`CN(CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]…`
CHEMBL6026005	P48764	8.20	961.5 Da LogP 0.28 TPSA 291.6	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL3911951	P48764	8.13	1801.7 Da LogP 8.49 TPSA 369.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4294068	P48764	8.13	1745.6 Da LogP 8.44 TPSA 353.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3895338	P26433	8.10	1921.8 Da LogP 6.18 TPSA 424.4	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3901000	P26433	8.10	1238.0 Da LogP 8.56 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3901687	P26433	8.10	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL3935315	P48764	8.10	1788.7 Da LogP 9.19 TPSA 327.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3951502	P48764	8.10	1137.4 Da LogP 6.23 TPSA 212.4	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3962344	P48764	8.10	1514.6 Da LogP 3.08 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL3970997	P48764	8.10	1121.4 Da LogP 3.03 TPSA 252.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3972691	P48764	8.10	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3978115	P48764	8.10	1311.4 Da LogP 2.97 TPSA 411.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3985915	P48764	8.10	1729.6 Da LogP 9.73 TPSA 311.1	4 viol.	✓ Clean	`CC(O)C(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2…`
CHEMBL4284044	P48764	8.10	1500.6 Da LogP 3.04 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL4291672	P48764	8.10	1744.7 Da LogP 9.75 TPSA 300.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL5170188	P48764	8.10	1119.0 Da LogP 6.11 TPSA 195.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202068	P48764	8.10	1103.0 Da LogP 5.03 TPSA 203.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5899780	P48764	8.10	916.5 Da LogP 2.11 TPSA 266.2	3 viol.	✓ Clean	`CCCOCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3304485	P26433	8.03	1145.1 Da LogP 6.16 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3906068	P26433	8.00	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3930643	P48764	8.00	1163.0 Da LogP 5.09 TPSA 221.6	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3941108	P48764	8.00	1785.7 Da LogP 8.78 TPSA 323.2	4 viol.	✓ Clean	`CN(C)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(…`
CHEMBL3964147	P48764	8.00	2494.4 Da LogP 9.74 TPSA 449.7	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3976660	P48764	8.00	1179.0 Da LogP 3.79 TPSA 252.9	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL5923279	P48764	8.00	1262.2 Da LogP 5.78 TPSA 224.9	3 viol.	✓ Clean	`CCOCCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H…`
CHEMBL5989386	P48764	8.00	762.3 Da LogP 3.12 TPSA 225.3	3 viol.	✓ Clean	`CCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2…`
CHEMBL3892788	P26433	7.99	513.8 Da LogP 4.86 TPSA 63.4	1 viol.	✓ Clean	`Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H…`
CHEMBL3943277	P48764	7.96	481.4 Da LogP 4.13 TPSA 58.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2…`
CHEMBL3986598	P48764	7.93	1700.6 Da LogP 9.06 TPSA 316.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3908998	P26433	7.90	1223.1 Da LogP 6.97 TPSA 212.4	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCO…`
CHEMBL3910676	P48764	7.90	1485.6 Da LogP 2.66 TPSA 405.9	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-…`
CHEMBL3911750	P48764	7.90	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCC…`
CHEMBL3914902	P48764	7.90	1283.3 Da LogP 2.23 TPSA 396.5	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCCOCCNC…`
CHEMBL3932568	P48764	7.90	1573.7 Da LogP 1.90 TPSA 429.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3935259	P48764	7.90	1718.8 Da LogP 0.74 TPSA 507.2	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOC…`
CHEMBL3947345	P48764	7.90	1261.1 Da LogP 3.78 TPSA 275.0	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3979206	P48764	7.90	1209.5 Da LogP 3.06 TPSA 271.3	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3983692	P48764	7.90	1887.8 Da LogP 9.63 TPSA 393.4	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3985316	P48764	7.90	1815.8 Da LogP 10.07 TPSA 303.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(C)C…`
CHEMBL4293800	P48764	7.90	1815.8 Da LogP 10.07 TPSA 303.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(C)C…`
CHEMBL5800421	P48764	7.90	950.4 Da LogP -0.35 TPSA 323.5	3 viol.	✓ Clean	`CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCO…`
CHEMBL5828426	P48764	7.90	917.5 Da LogP 0.17 TPSA 254.6	3 viol.	✓ Clean	`COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL5920110	P48764	7.90	839.0 Da LogP 0.57 TPSA 212.7	2 viol.	✓ Clean	`CCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOC…`
CHEMBL5970664	P48764	7.90	961.5 Da LogP -0.12 TPSA 294.1	3 viol.	✓ Clean	`CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOC…`
CHEMBL6021087	P48764	7.90	865.1 Da LogP 2.99 TPSA 196.3	2 viol.	✓ Clean	`CCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(…`

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
ZINC100050848	1.000	376.5 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…`
ZINC100622854	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100622858	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100622862	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100623033	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623036	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100623040	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
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…`
ZINC105807070	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC106384623	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC118906329	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[…`
ZINC118906375	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC118911494	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC118911500	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC118911909	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC140958235	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)…`
ZINC140974145	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC141152247	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC141261234	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC141262250	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC14880349	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC14880350	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC15609263	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC1849674	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC2046837	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC248251557	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC4521560	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC48016017	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC49878456	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC49878458	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC53683291	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]…`
ZINC5820343	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC58538417	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC58563863	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC59206904	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@…`
ZINC66122924	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H…`
ZINC71788562	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788563	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788565	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC71788566	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC76945547	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC85478989	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC85590873	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590876	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85590883	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590888	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85605815	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC94437834	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`
ZINC95713698	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[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.