Protein profile

VK055_0145

transporter associated domain protein

Genome: KpATCC43816

Gene: AIK78773.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GV98

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Amino acids 535

Annotations 11

Features 52

PDB binders 4

Druggability 0.654

Overview

Basic information about this protein and its source genome.

Accession: VK055_0145
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78773.1
Status: annotated
Amino acids: 535
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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. GO:0008324 Enables the transfer of cation from one side of a membrane to the other. GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:1902600 The directed movement of a proton across a membrane.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 26.549
Localization: CytoplasmicMembrane
ColabFold pLDDT: 86.41

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 0.654

Structure A0A0H3GV98

Pocket Pocket 6

P2Rank 0.777

Structure A0A0H3GV98

Pocket Pocket 1

ColabFold model

FPocket 0.728 · Pocket 29

P2Rank 0.599 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 110 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

11 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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.
GO:0008324 Enables the transfer of cation from one side of a membrane to the other.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:1902600 The directed movement of a proton across a membrane.
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: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: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:0006884 Any process involved in maintaining the steady state of a cell's volume. The cell's volume refers to the three-dimensional space occupied by a cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

52 records

Show feature table

Start	End	DB	Term	Name
196	200	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
201	219	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
321	339	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
45	67	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	71	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
138	142	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	517	PANTHER	PTHR32507	NA(+)/H(+) ANTIPORTER 1
452	529	Pfam	PF03471	Transporter associated domain
452	529	InterPro	IPR005170	Transporter-associated domain
361	443	ProSiteProfiles	PS51202	RCK C-terminal domain profile.
361	443	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
379	441	Pfam	PF02080	TrkA-C domain
379	441	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
168	173	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	32	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
340	535	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
143	167	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	128	Gene3D	G3DSA:6.10.140.1330	-
231	250	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
377	441	SUPERFAMILY	SSF116726	TrkA C-terminal domain-like
377	441	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
120	137	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
446	529	Gene3D	G3DSA:3.30.465.10	-
446	529	InterPro	IPR016169	FAD-binding, type PCMH, subdomain 2
225	247	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
174	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
293	315	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
257	279	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
72	76	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
251	255	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
292	314	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
282	292	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
153	175	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	99	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	346	Pfam	PF00999	Sodium/hydrogen exchanger family
17	346	InterPro	IPR006153	Cation/H+ exchanger
35	45	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	15	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
455	529	SUPERFAMILY	SSF56176	FAD-binding/transporter-associated domain-like
455	529	InterPro	IPR036318	FAD-binding, type PCMH-like superfamily
256	281	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
100	119	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
369	442	Gene3D	G3DSA:3.30.70.1450	-
369	442	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
190	212	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
316	320	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
220	230	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
450	531	SMART	SM01091	CorC_HlyC_2
450	531	InterPro	IPR005170	Transporter-associated domain

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_A0A0H3GV98	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0145	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
39				0.306
25				0.003
40				0.001
38				0.0

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	19.53	0.777
2	14.75	0.651
3	7.22	0.315
4	5.92	0.24
5	4.86	0.179

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
37				0.232
4				0.017
17				0.006
9				0.0

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	13.32	0.599
2	7.15	0.311
3	5.81	0.235
4	5.39	0.211
5	5.23	0.2

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
CHEMBL3965282	P26433	9.20	1903.8 Da LogP 8.87 TPSA 402.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3926527	P26433	8.90	1183.5 Da LogP 5.73 TPSA 236.5	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…`
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…`
CHEMBL3960838	P26433	8.70	1191.5 Da LogP 5.36 TPSA 230.9	3 viol.	✓ Clean	`CC(C)(C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c…`
CHEMBL3937928	P26433	8.60	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)…`
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…`
CHEMBL3976660	P26433	8.60	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)…`
CHEMBL3990220	P26433	8.60	1165.1 Da LogP 7.72 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
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…`
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…`
CHEMBL3940439	P26433	8.40	1147.0 Da LogP 5.85 TPSA 212.4	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3970997	P26433	8.40	1121.4 Da LogP 3.03 TPSA 252.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…`
CHEMBL3972891	P26433	8.35	1207.1 Da LogP 3.77 TPSA 252.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3976345	P26433	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…`
CHEMBL3965836	P26433	8.30	1235.6 Da LogP 5.48 TPSA 254.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@…`
CHEMBL3982724	P26433	8.30	1161.1 Da LogP 6.09 TPSA 212.4	3 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
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)…`
CHEMBL3983258	P26433	8.20	1861.7 Da LogP 7.70 TPSA 402.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202545	P26433	8.20	1219.1 Da LogP 5.80 TPSA 236.5	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…`
CHEMBL3909990	P26433	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…`
CHEMBL3930643	P26433	8.10	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)…`
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…`
CHEMBL3961536	P26433	8.00	1318.2 Da LogP 6.37 TPSA 278.8	4 viol.	✓ Clean	`CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…`
CHEMBL3987020	P26433	8.00	1349.2 Da LogP 3.82 TPSA 293.5	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5170002	P26433	8.00	1087.0 Da LogP 5.79 TPSA 193.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL5202068	P26433	8.00	1103.0 Da LogP 5.03 TPSA 203.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
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…`
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…`
CHEMBL3913347	P26433	7.90	1437.5 Da LogP 3.21 TPSA 429.8	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2n…`
CHEMBL3940580	P26433	7.90	1831.7 Da LogP 7.85 TPSA 389.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3946862	P26433	7.90	1718.8 Da LogP 1.54 TPSA 502.2	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCO…`
CHEMBL3947345	P26433	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…`
CHEMBL5170188	P26433	7.90	1119.0 Da LogP 6.11 TPSA 195.3	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3933814	P26433	7.80	1277.2 Da LogP 4.32 TPSA 250.9	2 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3935259	P26433	7.80	1718.8 Da LogP 0.74 TPSA 507.2	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOC…`
CHEMBL3945874	P26433	7.80	1742.7 Da LogP 10.09 TPSA 290.6	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3968950	P26433	7.80	1339.5 Da LogP 3.65 TPSA 393.8	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3979252	P26433	7.80	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…`
CHEMBL4285957	P26433	7.80	1277.2 Da LogP 4.32 TPSA 250.9	2 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL3902600	P26433	7.70	1858.7 Da LogP 9.35 TPSA 340.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3911750	P26433	7.70	1582.6 Da LogP 2.05 TPSA 507.7	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCC…`
CHEMBL3920558	P26433	7.70	1309.4 Da LogP 2.63 TPSA 393.8	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3943152	P26433	7.70	1851.7 Da LogP 8.29 TPSA 386.4	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3949556	P26433	7.70	1573.7 Da LogP 2.70 TPSA 424.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3979206	P26433	7.70	1209.5 Da LogP 3.06 TPSA 271.3	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3983692	P26433	7.70	1887.8 Da LogP 9.63 TPSA 393.4	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL4278191	P26433	7.70	1209.5 Da LogP 3.06 TPSA 271.3	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N…`
CHEMBL3948263	P26433	7.68	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL4283742	P26433	7.68	1416.5 Da LogP 4.96 TPSA 348.0	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…`
CHEMBL3908412	P26433	7.65	1351.6 Da LogP 3.11 TPSA 311.9	3 viol.	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=…`
CHEMBL4280721	P26433	7.65	1351.6 Da LogP 3.11 TPSA 311.9	3 viol.	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=…`
CHEMBL3908892	P26433	7.60	1466.5 Da LogP 4.43 TPSA 450.6	3 viol.	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…`
CHEMBL3921641	P26433	7.60	1104.2 Da LogP 4.67 TPSA 212.4	2 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3951816	P26433	7.60	1859.7 Da LogP 8.33 TPSA 406.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3962344	P26433	7.60	1514.6 Da LogP 3.08 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL3985868	P26433	7.60	1816.7 Da LogP 8.32 TPSA 366.5	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3985915	P26433	7.60	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	P26433	7.60	1500.6 Da LogP 3.04 TPSA 431.7	3 viol.	✓ Clean	`NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…`
CHEMBL5172917	P26433	7.60	1223.1 Da LogP 6.97 TPSA 212.4	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL5200502	P26433	7.60	1179.1 Da LogP 4.20 TPSA 235.8	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL4283188	P26433	7.55	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…`
CHEMBL3911951	P26433	7.53	1801.7 Da LogP 8.49 TPSA 369.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3895518	P26433	7.50	1761.6 Da LogP 8.47 TPSA 318.6	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3903230	P26433	7.50	1088.2 Da LogP 5.44 TPSA 203.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3905716	P26433	7.50	1800.7 Da LogP 9.08 TPSA 357.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3908997	P26433	7.50	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3909026	P26433	7.50	1437.5 Da LogP 3.21 TPSA 429.8	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1cccc(-c2…`
CHEMBL3932568	P26433	7.50	1573.7 Da LogP 1.90 TPSA 429.3	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…`
CHEMBL3952672	P26433	7.50	1373.4 Da LogP 3.08 TPSA 424.2	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3958090	P26433	7.50	489.0 Da LogP 2.64 TPSA 150.6	✓ Ro5	✓ Clean	`N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCN)cc2)c2cc(Cl)cc…`
CHEMBL3960033	P26433	7.50	1827.8 Da LogP 9.81 TPSA 296.9	3 viol.	✓ Clean	`CN(C)CC(=O)NC(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cc…`
CHEMBL3967281	P26433	7.50	1427.5 Da LogP 0.60 TPSA 468.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3978115	P26433	7.50	1311.4 Da LogP 2.97 TPSA 411.4	3 viol.	✓ Clean	`C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…`
CHEMBL3984342	P26433	7.50	1233.2 Da LogP 6.19 TPSA 236.5	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…`
CHEMBL4282462	P26433	7.50	1786.6 Da LogP 8.69 TPSA 357.3	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3904443	P26433	7.45	1397.8 Da LogP 5.20 TPSA 277.0	3 viol.	✓ Clean	`O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O…`
CHEMBL3957021	P26433	7.45	1118.4 Da LogP 4.24 TPSA 215.6	2 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cccc…`
CHEMBL4284462	P26433	7.45	1118.4 Da LogP 4.24 TPSA 215.6	2 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC…`
CHEMBL4292682	P26433	7.45	1397.8 Da LogP 5.20 TPSA 277.0	3 viol.	✓ Clean	`O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O…`
CHEMBL3906248	P26433	7.40	1103.0 Da LogP 5.03 TPSA 203.2	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…`
CHEMBL3910676	P26433	7.40	1485.6 Da LogP 2.66 TPSA 405.9	3 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-…`
CHEMBL3935315	P26433	7.40	1788.7 Da LogP 9.19 TPSA 327.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3950244	P26433	7.40	485.4 Da LogP 0.95 TPSA 133.5	1 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)[C@H](O)[C@@…`
CHEMBL3954142	P26433	7.40	1905.9 Da LogP 9.09 TPSA 357.9	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3971033	P26433	7.40	1087.0 Da LogP 5.79 TPSA 193.9	3 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…`
CHEMBL3972691	P26433	7.40	1225.5 Da LogP 6.26 TPSA 230.9	3 viol.	✓ Clean	`O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…`
CHEMBL3972753	P26433	7.40	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…`
CHEMBL4284668	P26433	7.40	1235.6 Da LogP 5.48 TPSA 254.9	4 viol.	✓ Clean	`O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c…`
CHEMBL4289255	P26433	7.40	485.4 Da LogP 0.95 TPSA 133.5	1 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC(=O)[C@H](O)…`
CHEMBL3897440	P26433	7.35	1787.7 Da LogP 9.61 TPSA 353.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`
CHEMBL3953888	P26433	7.35	1206.5 Da LogP 4.27 TPSA 234.1	2 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3c…`
CHEMBL4285711	P26433	7.35	1206.5 Da LogP 4.27 TPSA 234.1	2 viol.	✓ Clean	`CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc…`
CHEMBL4294068	P26433	7.35	1745.6 Da LogP 8.44 TPSA 353.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3964255	P26433	7.34	546.5 Da LogP 2.86 TPSA 103.1	1 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…`
CHEMBL3911510	P26433	7.30	1218.0 Da LogP 7.00 TPSA 218.0	4 viol.	✓ Clean	`CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…`

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
ZINC100034925	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](…`
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](…`
ZINC100056252	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)[…`
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…`
ZINC100623039	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…`
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)…`
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…`
ZINC40165555	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…`
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@@…`
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@…`
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.