Protein profile

KP13_01659

Regulatory protein sdiA

Genome: KpKP13

Gene: AHE43819.1 sdiA Structure source: AlphaFold + ColabFold UniProt W8UFR9

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Amino acids 273

Annotations 3

Features 28

PDB binders 5

Druggability 0.855

Overview

Basic information about this protein and its source genome.

Accession: KP13_01659
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43819.1 sdiA
Status: annotated
Amino acids: 273
Structure source: AlphaFold + ColabFold

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.

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 (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 86.17

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 0.855

Structure W8UFR9

Pocket Pocket 1

P2Rank 0.745

Structure W8UFR9

Pocket Pocket 1

ColabFold model

FPocket 0.838 · Pocket 1

P2Rank 0.771 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 61 / 4744 genomes with a hit

Normalized 0.013

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
206	271	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
206	271	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
197	273	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
197	273	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
41	203	SUPERFAMILY	SSF75516	Pheromone-binding domain of LuxR-like quorum-sensing transcription factors
41	203	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
210	273	Gene3D	G3DSA:1.10.10.10	-
210	273	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
227	254	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
227	254	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
210	273	FunFam	G3DSA:1.10.10.10:FF:000297	DNA-binding transcriptional activator SdiA
213	268	CDD	cd06170	LuxR_C_like
213	268	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
227	243	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
227	243	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
213	227	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
213	227	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
243	255	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
243	255	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
34	209	Gene3D	G3DSA:3.30.450.80	-
34	209	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
57	189	Pfam	PF03472	Autoinducer binding domain
57	189	InterPro	IPR005143	Transcription factor LuxR-like, autoinducer-binding domain
130	272	PANTHER	PTHR44688	-
210	267	SMART	SM00421	luxrmega5
210	267	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
213	267	Pfam	PF00196	Bacterial regulatory proteins, luxR family
213	267	InterPro	IPR000792	Transcription regulator LuxR, C-terminal

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_W8UFR9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01659	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
1				0.855

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	15.16	0.747
2	1.29	0.014
3	0.9	0.004

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				0.838

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	16.11	0.77
2	2.25	0.055
3	1.65	0.028

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.

94 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
480	4Y13	Q8XBD0	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO)O`
482	4Y15	Q8XBD0	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
EVY	6CBQ	Q9RMS5	339.5 Da LogP 4.76 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O`
HTF	2AVX	P07026	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
LAE	4Y17	Q8XBD0	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=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
EWM	Q9RMS5	8.30	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
HL0	Q9RMS5	8.22	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
OHN	Q9RMS5	7.83	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL259441	Q9RMS5	7.52	295.3 Da LogP 2.33 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O`
K4G	Q9RMS5	7.11	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL1823931	Q9RMS5	7.09	313.5 Da LogP 3.23 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL1812080	P12746	6.89	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL259439	Q9RMS5	6.89	317.4 Da LogP 3.63 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
HT5	P12746	6.89	271.4 Da LogP 3.28 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL265683	Q9RMS5	6.80	263.3 Da LogP 1.06 TPSA 64.6	✓ Ro5	✓ Clean	`CCOc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL258913	Q9RMS5	6.75	284.1 Da LogP 1.49 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCOC1=O)c1ccc(Br)cc1`
CHEMBL259440	Q9RMS5	6.70	334.4 Da LogP 1.76 TPSA 93.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL4517457	P12746	6.60	253.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`O=C(CC(=O)N[C@H]1CCOC1=O)CC1CCCC1`
CHEMBL467397	P35327	6.52	359.2 Da LogP 1.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O`
CHEMBL1814832	P12746	6.51	229.3 Da LogP 2.11 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL1812089	P12746	6.46	311.4 Da LogP 3.04 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O`
CHEMBL1814829	P12746	6.46	257.4 Da LogP 1.67 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL405298	P12746	6.46	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL458227	P35327	6.46	319.3 Da LogP 2.27 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O`
CHEMBL1812101	Q9RMS5	6.45	281.4 Da LogP 4.15 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NC1CCCC1`
CHEMBL499747	P35327	6.43	277.3 Da LogP 0.78 TPSA 73.9	✓ Ro5	✓ Clean	`O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCOC1=O`
CHEMBL450689	P35327	6.41	359.2 Da LogP 1.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(I)c1)N[C@H]1CCOC1=O`
CHEMBL4535946	P12746	6.30	227.3 Da LogP 0.42 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)CC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL513503	P35327	6.30	301.3 Da LogP 2.07 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(C(F)(F)F)c1)N[C@H]1CCOC1=O`
CHEMBL457115	P35327	6.28	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(Br)c1)N[C@H]1CCOC1=O`
CHEMBL4571277	P35327	6.22	253.7 Da LogP 1.31 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)N[C@H]1CCOC1=O`
CHEMBL468624	P12746	6.22	287.2 Da LogP 1.68 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O`
CHEMBL468790	P35327	6.22	345.1 Da LogP 1.27 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O`
CHEMBL473573	P35327	6.22	219.2 Da LogP 0.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@H]1CCOC1=O`
CHEMBL1812087	P12746	6.11	314.2 Da LogP 2.14 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Br)cc1)N[C@H]1CCSC1=O`
CHEMBL4279608	Q9RMS5	6.09	283.4 Da LogP 2.99 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1`
CHEMBL1814831	P12746	6.08	215.3 Da LogP 1.71 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL4283085	Q9RMS5	6.08	295.4 Da LogP 3.32 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O`
CHEMBL463121	P35327	6.06	278.3 Da LogP 0.96 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(CCc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL502197	P35327	6.03	269.3 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc2ccccc2c1)N[C@H]1CCOC1=O`
CHEMBL468791	P35327	6.02	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O`
CHEMBL457113	P35327	6.01	267.7 Da LogP 1.70 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Cl)cc1)N[C@H]1CCOC1=O`
CHEMBL503238	P35327	6.00	278.3 Da LogP 0.96 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O`
CHEMBL511677	P35327	6.00	305.2 Da LogP 1.82 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)c(C(F)(F)F)c1)N[C@H]1CCOC1=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
ZINC100297583	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100648301	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC103679989	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC13350890	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136926241	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC2516268	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840883	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840884	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840889	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840890	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840891	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840892	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC4102231	1.000	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC4102234	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764482	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764633	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764884	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC6397039	1.000	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC64633540	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857746	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857785	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857786	1.000	325.5 Da LogP 4.51 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857990	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859360	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859363	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC72400435	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC77313111	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437476	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437478	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC85891448	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC8674155	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95669489	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC95669491	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC135816904	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200	0.973	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084239	0.973	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146039	0.973	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043	0.973	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658	0.973	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436849	0.973	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851	0.973	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=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.