Protein profile

KP13_15122

Arabinose-proton symporter

Genome: KpKP13

Gene: ANJ86578.1 araE Structure source: AlphaFold + ColabFold UniProt A0A0H3GUX1

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Amino acids 473

Annotations 6

Features 65

PDB binders 4

Druggability 0.66

Overview

Basic information about this protein and its source genome.

Accession: KP13_15122
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ANJ86578.1 araE
Status: annotated
Amino acids: 473
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:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. 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:0015149 Enables the transfer of a hexose sugar, a monosaccharide with 6 carbon atoms, from one side of a membrane to the other. GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.363
Human E-value: 2.05e-45
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.2

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 0.66

Structure A0A0H3GUX1

Pocket Pocket 26

P2Rank 0.204

Structure A0A0H3GUX1

Pocket Pocket 1

ColabFold model

FPocket 0.032 · Pocket 3

P2Rank 0.965 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 108 / 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.

6 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:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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:0015149 Enables the transfer of a hexose sugar, a monosaccharide with 6 carbon atoms, from one side of a membrane to the other.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Sequence Features

Domain/signature hits from InterPro and related databases.

65 records

Show feature table

Start	End	DB	Term	Name
314	330	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
314	330	InterPro	IPR005829	Sugar transporter, conserved site
21	43	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
405	422	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	348	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
447	473	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
325	347	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
121	146	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
121	146	InterPro	IPR005829	Sugar transporter, conserved site
138	148	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
21	43	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	462	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
14	462	InterPro	IPR036259	MFS transporter superfamily
111	115	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
150	167	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	457	NCBIfam	TIGR00879	sugar porter family MFS transporter
8	457	InterPro	IPR003663	Sugar/inositol transporter
385	404	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
63	84	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
91	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
360	384	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	62	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
63	83	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
349	359	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
259	281	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	458	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	458	InterPro	IPR036259	MFS transporter superfamily
85	90	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
428	446	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
149	167	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
423	427	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
28	448	CDD	cd17315	MFS_GLUT_like
90	112	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	138	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	464	PANTHER	PTHR48020	PROTON MYO-INOSITOL COTRANSPORTER
282	296	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
297	317	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	384	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
258	281	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	463	FunFam	G3DSA:1.20.1250.20:FF:000008	Galactose-proton symporter (Galactose transporter)
211	242	Coils	Coil	Coil
318	328	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
199	257	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
179	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	199	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
428	447	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	460	Pfam	PF00083	Sugar (and other) transporter
26	460	InterPro	IPR005828	Major facilitator, sugar transporter-like
362	383	PRINTS	PR00171	Sugar transporter signature
362	383	InterPro	IPR003663	Sugar/inositol transporter
269	279	PRINTS	PR00171	Sugar transporter signature
269	279	InterPro	IPR003663	Sugar/inositol transporter
33	43	PRINTS	PR00171	Sugar transporter signature
33	43	InterPro	IPR003663	Sugar/inositol transporter
116	135	PRINTS	PR00171	Sugar transporter signature
116	135	InterPro	IPR003663	Sugar/inositol transporter
385	397	PRINTS	PR00171	Sugar transporter signature
385	397	InterPro	IPR003663	Sugar/inositol transporter
168	178	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
405	424	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
296	318	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	137	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	450	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
25	450	InterPro	IPR020846	Major facilitator superfamily 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_A0A0H3GUX1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_15122	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				0.66
10				0.269

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	4.06	0.163
2	3.28	0.115
3	2.21	0.054
4	2.19	0.052
5	2.07	0.046

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	33.87	0.948
2	4.9	0.22
3	2.11	0.048
4	1.45	0.019

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
37X	5C65	P11169	568.7 Da LogP -0.45 TPSA 198.8	3 viol.	✓ Clean	`CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@…`
F00	7CRZ	P11169	332.4 Da LogP 1.11 TPSA 99.4	✓ Ro5	✓ Clean	`C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1…`
OLC	7CRZ	P11169	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O`
Y01	5C65	P11169	486.7 Da LogP 7.80 TPSA 63.6	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`

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
CHEMBL5661847	P11166	9.00	499.5 Da LogP 4.86 TPSA 102.9	✓ Ro5	✓ Clean	`CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…`
CHEMBL4448899	P11166	8.70	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661896	P11166	8.70	529.3 Da LogP 5.40 TPSA 96.5	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cn2)c(C)c1NC(=O)c1cc(C(F)(F)F)…`
CHEMBL5661910	P11166	8.70	514.4 Da LogP 4.31 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(F)cc23)c(C(F)(…`
CHEMBL5661878	P11166	8.52	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661885	P11166	8.52	546.3 Da LogP 6.14 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F…`
CHEMBL5661888	P11166	8.52	512.9 Da LogP 4.68 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3c(Cl)cccc23)c(C(F)(F)…`
CHEMBL5661828	P11166	8.40	518.5 Da LogP 6.05 TPSA 96.5	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)…`
CHEMBL5661865	P11166	8.40	528.3 Da LogP 6.00 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)…`
CHEMBL5661934	P11166	8.40	497.4 Da LogP 3.56 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4092369	P11166	8.31	577.7 Da LogP 3.28 TPSA 151.0	1 viol.	✓ Clean	`C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL5661852	P11166	8.30	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661908	P11166	8.30	555.4 Da LogP 5.20 TPSA 112.1	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661921	P11166	8.30	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3c(F)cccc23)c(C(F)(F)F…`
CHEMBL5661901	P11166	8.22	478.4 Da LogP 4.03 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn…`
CHEMBL5661932	P11166	8.22	521.3 Da LogP 6.27 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…`
CHEMBL5661884	P11166	8.15	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4cc…`
CHEMBL5661892	P11166	8.15	485.4 Da LogP 4.61 TPSA 102.9	✓ Ro5	✓ Clean	`Cc1ccccc1Cn1nc(C(F)(F)F)c(NC(=O)c2cc(C(N)=O)nc3…`
CHEMBL5661918	P11166	8.15	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)cnn1Cc1ccc…`
CHEMBL5661930	P11166	8.15	516.5 Da LogP 4.73 TPSA 114.3	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F…`
CHEMBL5661940	P11166	8.15	470.5 Da LogP 4.27 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(C)C)nn…`
CHEMBL5661915	P11166	8.10	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c…`
CHEMBL5661919	P11166	8.10	546.3 Da LogP 6.14 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F…`
CHEMBL5661850	P11166	8.05	539.4 Da LogP 5.32 TPSA 102.9	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3780239	P11169	8.00	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661933	P11166	8.00	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cnccc23)c(C(F)(F)F)nn…`
CHEMBL5661907	P11166	7.96	485.4 Da LogP 4.61 TPSA 102.9	✓ Ro5	✓ Clean	`Cc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…`
CHEMBL4645691	P11169	7.92	498.6 Da LogP 4.99 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[…`
CHEMBL5661913	P11166	7.92	502.5 Da LogP 4.23 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661874	P11166	7.85	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccncc23)c(C(F)(F)F)nn…`
CHEMBL5661939	P11166	7.75	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…`
CHEMBL5661911	P11166	7.72	482.4 Da LogP 3.86 TPSA 126.7	✓ Ro5	✓ Clean	`N#Cc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)…`
CHEMBL5661922	P11166	7.70	575.3 Da LogP 6.98 TPSA 59.8	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(…`
CHEMBL3781913	P11168	7.68	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661833	P11166	7.62	508.5 Da LogP 4.04 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)…`
CHEMBL5661929	P11166	7.60	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4289139	P11166	7.59	550.0 Da LogP 6.29 TPSA 64.6	2 viol.	✓ Clean	`N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=…`
CHEMBL4647311	P11169	7.58	498.6 Da LogP 4.64 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL5661834	P11166	7.58	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661890	P11166	7.50	497.4 Da LogP 3.56 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4634839	P11169	7.48	512.6 Da LogP 5.03 TPSA 114.1	2 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL4445670	P11166	7.46	515.5 Da LogP 3.28 TPSA 100.7	1 viol.	✓ Clean	`CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)…`
CHEMBL5661838	P11169	7.46	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc…`
CHEMBL5661859	P11166	7.46	485.5 Da LogP 3.49 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3scnc23)c(C(F)(F)F)nn1…`
CHEMBL592105	P11166	7.42	389.5 Da LogP 4.17 TPSA 30.0	✓ Ro5	Alert	`CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2…`
CHEMBL3780972	P11169	7.40	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cc(F)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781548	P11169	7.40	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2F)CC1`
CHEMBL5661942	P11166	7.37	535.3 Da LogP 6.83 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F…`
CHEMBL3781151	P11169	7.34	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1`
CHEMBL4634011	P11169	7.33	496.6 Da LogP 4.75 TPSA 114.1	✓ Ro5	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL3780144	P11169	7.30	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccc(C#N)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL4633651	P11169	7.24	497.6 Da LogP 4.22 TPSA 116.9	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL5661925	P11166	7.23	511.3 Da LogP 5.51 TPSA 69.0	2 viol.	✓ Clean	`Cc1nn(CC2CCOCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc…`
CHEMBL3781149	P11168	7.22	372.4 Da LogP 2.85 TPSA 70.3	✓ Ro5	✓ Clean	`Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL547470	P11166	7.20	478.6 Da LogP 5.01 TPSA 52.2	1 viol.	✓ Clean	`CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)…`
CHEMBL3780785	P11169	7.19	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1`
CHEMBL4638234	P11169	7.17	482.5 Da LogP 4.36 TPSA 114.1	✓ Ro5	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL5661895	P11166	7.17	503.4 Da LogP 3.63 TPSA 139.6	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661862	P11166	7.13	512.5 Da LogP 5.99 TPSA 96.5	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(F)(F)F…`
CHEMBL5661920	P11166	7.11	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3781535	P11166	7.10	405.4 Da LogP 2.68 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ncccc2F)CC1`
CHEMBL5661927	P11166	7.09	536.5 Da LogP 4.92 TPSA 103.9	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F…`
CHEMBL5661924	P11166	7.06	535.3 Da LogP 6.46 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(CCc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)n…`
CHEMBL3780460	P11169	7.05	422.4 Da LogP 3.43 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(F)cc(F)c2)CC1`
CHEMBL5661867	P11166	7.05	487.4 Da LogP 3.16 TPSA 152.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661935	P11166	7.03	442.4 Da LogP 5.51 TPSA 59.8	1 viol.	✓ Clean	`Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…`
CHEMBL3780043	P11169	7.02	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1`
CHEMBL4648466	P11169	7.01	470.5 Da LogP 4.21 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL111738	P11166	7.00	672.9 Da LogP 4.09 TPSA 174.6	2 viol.	✓ Clean	`C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC…`
CHEMBL3781331	P11168	7.00	429.5 Da LogP 2.25 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)…`
CHEMBL50588	P11166	6.97	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
CHEMBL3780235	P11169	6.96	416.5 Da LogP 3.16 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2OC)CC1`
CHEMBL3781654	P11166	6.96	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cccc(F)c1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661873	P11169	6.96	508.5 Da LogP 4.04 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…`
CHEMBL5661909	P11166	6.96	468.5 Da LogP 6.36 TPSA 73.0	1 viol.	✓ Clean	`Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)Nc3c(C)nn(Cc4ccc(…`
CHEMBL3780527	P11169	6.92	378.5 Da LogP 3.28 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3C2CCCC2)CC1`
CHEMBL3781308	P11169	6.92	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1C`
CHEMBL3781741	P11169	6.92	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1`
CHEMBL411729	P11169	6.92	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
CHEMBL4637134	P11169	6.92	511.6 Da LogP 4.61 TPSA 116.9	1 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL535077	P11166	6.91	501.1 Da LogP 5.29 TPSA 63.2	2 viol.	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
CHEMBL5661938	P11166	6.89	402.5 Da LogP 5.10 TPSA 59.8	1 viol.	✓ Clean	`Cc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)…`
CHEMBL4635564	P11169	6.86	509.6 Da LogP 4.36 TPSA 116.9	1 viol.	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL4089982	P11166	6.85	495.4 Da LogP 4.61 TPSA 67.4	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](…`
CHEMBL4634012	P11169	6.81	567.7 Da LogP 4.72 TPSA 117.3	1 viol.	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL4635844	P11169	6.80	510.5 Da LogP 4.36 TPSA 114.1	1 viol.	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL3781183	P11169	6.77	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1cc(C#N)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781625	P11169	6.77	416.5 Da LogP 3.16 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc(-n2ncc3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1`
CHEMBL4638542	P11169	6.76	555.7 Da LogP 4.58 TPSA 117.3	1 viol.	✓ Clean	`COCCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3…`
CHEMBL4647401	P11169	6.75	549.7 Da LogP 5.24 TPSA 108.1	2 viol.	✓ Clean	`CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6…`
CHEMBL535750	P11166	6.72	673.4 Da LogP 5.82 TPSA 63.2	2 viol.	✓ Clean	`Br.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1…`
CHEMBL3781194	P11169	6.70	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(C#N)cc2)CC1`
CHEMBL5661853	P11166	6.70	428.4 Da LogP 2.88 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2ccnc(C(N)=O)c2)c(C(F)(F)F)nn1Cc1cc…`
CHEMBL532464	P11166	6.69	333.4 Da LogP 2.53 TPSA 101.2	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1`
CHEMBL4645036	P11169	6.68	535.7 Da LogP 4.85 TPSA 108.1	1 viol.	✓ Clean	`CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6…`
CHEMBL526110	P11166	6.68	333.3 Da LogP 2.84 TPSA 111.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1`
CHEMBL3780717	P11168	6.66	381.4 Da LogP 3.01 TPSA 73.9	✓ Ro5	✓ Clean	`N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1`
CHEMBL581702	P11166	6.65	319.4 Da LogP 2.81 TPSA 92.0	✓ Ro5	✓ Clean	`COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1`
CHEMBL5661843	P11169	6.64	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F…`
CHEMBL587029	P11166	6.64	365.9 Da LogP 4.35 TPSA 49.7	✓ Ro5	✓ Clean	`CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2…`

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
ZINC100006440	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]…`
ZINC104201097	1.000	339.8 Da LogP 4.65 TPSA 72.5	✓ Ro5	Alert	`Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N\c1ccc(Cl)cc1`
ZINC1132773	1.000	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1`
ZINC11592912	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@H]([C@@H](O)CC2CC(=O)NC(=O…`
ZINC1245411	1.000	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1`
ZINC13719850	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O…`
ZINC1501016272	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1772591577	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC18168913	1.000	339.8 Da LogP 4.65 TPSA 72.5	✓ Ro5	Alert	`Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(Cl)cc1`
ZINC2069495472	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC207230601	1.000	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
ZINC2080376185	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]2…`
ZINC2115567	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O…`
ZINC221534416	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
ZINC252484626	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…`
ZINC252484627	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…`
ZINC253494688	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1`
ZINC253839016	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC2567912	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC…`
ZINC299811548	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=…`
ZINC299811549	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC299811550	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=C…`
ZINC299811551	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)C=C…`
ZINC32840894	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840902	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC3871566	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1`
ZINC3871567	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1`
ZINC3871569	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1`
ZINC3872170	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(…`
ZINC3872171	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[…`
ZINC3872172	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)…`
ZINC3932776	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC402718	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1`
ZINC4073970	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)N…`
ZINC5528197	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@@H]([C@@H](O)CC2CC(=O)NC(=…`
ZINC5529502	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@H]([C@@H](O)CC2CC(=O)NC…`
ZINC647844791	1.000	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1`
ZINC72107414	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@H]([C@H](O)CC2CC(=O)NC(=O)…`
ZINC725433050	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC76945157	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]…`
ZINC7997818	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1`
ZINC7998095	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1`
ZINC8579261	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)…`
ZINC8618456	1.000	242.2 Da LogP 0.73 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc([C@@H](O)c3ccccc3)[nH]c12`
ZINC8618458	1.000	242.2 Da LogP 0.73 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc([C@H](O)c3ccccc3)[nH]c12`
ZINC954	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1`
ZINC98208566	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=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.