Protein profile

KP13_00252

4-hydroxybenzoate transporter

Genome: KpKP13

Gene: AHE42164.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H4D8

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Amino acids 451

Annotations 5

Features 54

PDB binders 1

Druggability 0.727

Overview

Basic information about this protein and its source genome.

Accession: KP13_00252
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42164.1
Status: annotated
Amino acids: 451
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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.677
Human E-value: 3.87e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.14

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 0.727

Structure A0A0H3H4D8

Pocket Pocket 22

P2Rank 0.882

Structure A0A0H3H4D8

Pocket Pocket 1

ColabFold model

FPocket 0.646 · Pocket 15

P2Rank 0.872 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 38 / 4744 genomes with a hit

Normalized 0.008

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence Features

Domain/signature hits from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
431	451	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
327	349	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	435	CDD	cd17365	MFS_PcaK_like
176	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
362	381	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
136	146	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
275	293	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
253	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	339	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
24	436	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
24	436	InterPro	IPR020846	Major facilitator superfamily domain
79	89	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
252	440	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
252	440	InterPro	IPR036259	MFS transporter superfamily
381	403	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	45	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
260	282	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
345	361	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
292	314	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
405	409	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
116	135	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
60	82	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	198	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	115	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
20	47	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
382	404	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
59	78	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	403	NCBIfam	TIGR00895	aromatic acid/H+ symport family MFS transporter
7	403	InterPro	IPR004746	Major facilitator superfamily, aromatic acid:H+ symporter family
78	94	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
78	94	InterPro	IPR005829	Sugar transporter, conserved site
89	111	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
120	145	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
120	145	InterPro	IPR005829	Sugar transporter, conserved site
199	252	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
340	344	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
314	321	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
408	430	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	281	Pfam	PF07690	Major Facilitator Superfamily
29	281	InterPro	IPR011701	Major facilitator superfamily
410	430	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	436	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	436	InterPro	IPR036259	MFS transporter superfamily
14	224	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
14	224	InterPro	IPR036259	MFS transporter superfamily
294	313	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	58	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
116	135	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
90	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
147	169	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	175	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
147	170	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	440	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG

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_A0A0H3H4D8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00252	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
22				0.727
30				0.68
23				0.247

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	23.01	0.885
2	6.76	0.345
3	1.92	0.039
4	1.48	0.021

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
15				0.646
36				0.355
34				0.25

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	22.83	0.884
2	7.48	0.393
3	1.77	0.033
4	1.65	0.027
5	1.57	0.024

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.

75 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
J0M	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O`

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
CHEMBL236247	O43826	8.70	604.1 Da LogP 4.05 TPSA 144.0	1 viol.	✓ Clean	`O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…`
CHEMBL238371	O43826	8.30	548.5 Da LogP 2.31 TPSA 223.8	2 viol.	Alert	`O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…`
CHEMBL3218305	O43826	7.10	644.7 Da LogP 4.59 TPSA 198.9	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL339858	Q63089	6.96	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CHEMBL2074851	Q63089	6.89	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL3218306	O43826	6.89	660.7 Da LogP 4.29 TPSA 219.1	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL2074704	Q63089	6.75	298.6 Da LogP 6.56 TPSA 0.0	1 viol.	✓ Clean	`CCCCC[N+](CCCCC)(CCCCC)CCCCC`
CHEMBL3218302	O43826	6.68	502.9 Da LogP 3.13 TPSA 133.5	1 viol.	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C…`
CHEMBL790	O15245	6.68	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
QI9	O08966	6.55	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
CHEMBL3218303	O43826	6.48	552.6 Da LogP 5.41 TPSA 148.8	2 viol.	✓ Clean	`COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)…`
CHEMBL1197556	Q63089	6.44	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
DWT	O43826	6.29	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CLU	O15245	6.26	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL30	O08966	6.23	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
CHEMBL311617	Q63089	6.10	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)cc1`
CHEMBL4062501	O15245	6.05	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
7BA	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL21640	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
CHEMBL461101	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL9324	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
THA	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`

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
ZINC100015243	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC11679756	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
ZINC1319234	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…`
ZINC13452167	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1611146	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1842530	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…`
ZINC1857626299	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC19624717	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
ZINC2020519	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC299848778	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
ZINC3831403	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…`
ZINC3831404	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O…`
ZINC3831405	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…`
ZINC402416	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…`
ZINC403582	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC4289113	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC4521307	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC5141311	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC6484901	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC688	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC896228	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…`
ZINC896484	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC9212424	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC968238	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…`
ZINC1660914	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
ZINC11592819	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531006	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O…`
ZINC1531007	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC33991088	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]…`
ZINC34049524	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403707	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403708	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4403709	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521295	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4521296	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521297	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4521298	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC5830322	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)…`
ZINC113749253	0.841	456.5 Da LogP 4.65 TPSA 103.6	✓ Ro5	Alert	`COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…`
ZINC198652706	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc…`
ZINC34425447	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc(…`
ZINC34867391	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](N)c1ccnc2ccc…`
ZINC34875966	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccc(…`
ZINC83294389	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](N)c1ccnc2ccc…`

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.