Protein profile

PA1136

transcriptional regulator

Genome: NC_002516.2

Gene: PA1136 Structure source: AlphaFold UniProt Q9I4J9

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Amino acids 243

Annotations 2

Features 27

PDB binders 20

Druggability 0.856

Overview

Basic information about this protein and its source genome.

Accession: PA1136
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1136
Status: annotated
Amino acids: 243
Structure source: AlphaFold

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

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.856

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
95	239	PANTHER	PTHR44688	-
178	235	SMART	SM00421	luxrmega5
178	235	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
174	241	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
174	241	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
174	239	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
174	239	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
21	163	Pfam	PF03472	Autoinducer binding domain
21	163	InterPro	IPR005143	Transcription factor LuxR-like, autoinducer-binding domain
6	170	Gene3D	G3DSA:3.30.450.80	-
6	170	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
180	234	Pfam	PF00196	Bacterial regulatory proteins, luxR family
180	234	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
181	237	CDD	cd06170	LuxR_C_like
181	237	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
8	171	SUPERFAMILY	SSF75516	Pheromone-binding domain of LuxR-like quorum-sensing transcription factors
8	171	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
177	241	Gene3D	G3DSA:1.10.10.10	-
177	241	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
5	241	NCBIfam	TIGR03541	LuxR family transcriptional regulatory, chaperone HchA-associated
5	241	InterPro	IPR019941	Transcription regulator LuxR, chaperone HchA-associated
181	195	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
181	195	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
195	211	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
195	211	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
211	223	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
211	223	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 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1136	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.856
1				0.416
9				0.271

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.

124 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
3M5	6MVN	A0A0H2Z901	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=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`
EWM	6CC0	Q9RMS5	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
FX7	6D6O	P25084	556.3 Da LogP 6.32 TPSA 98.5	2 viol.	✓ Clean	`CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+…`
FXD	6D6A	P25084	534.2 Da LogP 5.27 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3…`
FXJ	6D6N	P25084	564.2 Da LogP 5.28 TPSA 107.8	2 viol.	✓ Clean	`COc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3cccc…`
FXS	6D6B	P25084	579.2 Da LogP 5.18 TPSA 141.7	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](…`
FY1	6D6P	P25084	474.1 Da LogP 4.03 TPSA 90.7	✓ Ro5	✓ Clean	`COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]`
FY4	6D6L	P25084	568.6 Da LogP 5.92 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)…`
FY7	6D6D	P25084	559.2 Da LogP 5.14 TPSA 122.3	2 viol.	✓ Clean	`c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3c…`
FYD	6D6C	P25084	564.2 Da LogP 5.28 TPSA 107.8	2 viol.	✓ Clean	`COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3…`
K5D	6MWH	P25084	326.2 Da LogP 1.71 TPSA 58.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C@@H]3[C…`
K5G	6MWL	P25084	358.3 Da LogP 2.76 TPSA 55.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O`
K5J	6MWW	P25084	351.4 Da LogP 1.34 TPSA 89.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H]2C[C@H]3C[C…`
K5M	6MWZ	P25084	351.4 Da LogP 1.34 TPSA 89.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@@H]3C[C…`
OHN	3IX3	P25084	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
TX1	3IX4	P25084	568.6 Da LogP 5.92 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br…`
TX3	3IX8	P25084	537.6 Da LogP 6.32 TPSA 55.4	2 viol.	✓ Clean	`Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3Cl`
TX7	6D6M	P25084	613.1 Da LogP 6.03 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)…`
TY4	3JPU	P25084	527.6 Da LogP 6.87 TPSA 55.4	2 viol.	✓ Clean	`Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3…`

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
CHEMBL3421671	P25084	8.44	583.2 Da LogP 3.75 TPSA 135.9	1 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)CCC1=O)Nc1c…`
HL0	Q9RMS5	8.22	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
CHEMBL1823932	P25084	8.00	295.4 Da LogP 2.29 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCC/C=C/CCC(=O)CC(=O)N[C@H]1CCOC1=O`
OHM	P25084	7.53	296.4 Da LogP 2.09 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O`
CHEMBL1818524	P25084	7.40	299.5 Da LogP 4.06 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL8609	P25084	7.27	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL4461584	P25084	7.15	568.6 Da LogP 5.92 TPSA 98.5	2 viol.	✓ Clean	`O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[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`
CHEMBL208383	P25084	6.96	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
LAE	P25084	6.96	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL3421670	P25084	6.92	597.2 Da LogP 3.88 TPSA 135.9	1 viol.	✓ Clean	`O=C(CCCN1C(=O)CCC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1…`
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`
CHEMBL264944	P25084	6.60	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O`
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`
CHEMBL4285396	P25084	6.59	297.4 Da LogP 3.38 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NCC1CCCO1`
CHEMBL405298	P35327	6.52	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
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`
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`
CHEMBL473592	P25084	6.27	261.3 Da LogP 0.62 TPSA 72.5	✓ Ro5	✓ Clean	`O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1`
CHEMBL259441	P35327	6.22	295.3 Da LogP 2.33 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)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	P35327	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`
HTF	P12746	6.11	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=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`
CHEMBL4282406	P25084	6.00	319.4 Da LogP 3.08 TPSA 64.6	✓ Ro5	✓ Clean	`CCCCCCCOc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
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`
CHEMBL3421663	P25084	—	543.2 Da LogP 5.56 TPSA 93.8	2 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OCCCCN=C=S)Nc1ccccc1[N+](=…`
CHEMBL3421666	P25084	—	581.2 Da LogP 3.52 TPSA 135.9	1 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)C=CC1=O)Nc1…`
CHEMBL3421669	P25084	—	595.2 Da LogP 3.66 TPSA 135.9	1 viol.	✓ Clean	`O=C(CCCN1C(=O)C=CC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c…`

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
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`
ZINC137084200	1.000	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
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`
ZINC85891448	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC135816904	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=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`
ZINC72112658	0.921	309.5 Da LogP 3.71 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCCC1=O`
ZINC72112659	0.921	309.5 Da LogP 3.71 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCCC1=O`
ZINC64859423	0.872	337.5 Da LogP 4.68 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC209058826	0.842	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCSC1=O`
ZINC72106509	0.842	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCSC1=O`
ZINC40897549	0.838	219.2 Da LogP 0.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@H]1CCOC1=O`
ZINC64859369	0.837	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC27647307	0.825	309.5 Da LogP 3.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC45789166	0.825	255.3 Da LogP 1.35 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CCC(=O)N[C@H]1CCOC1=O`
ZINC57382	0.816	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6220	0.816	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC100165428	0.795	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764670	0.795	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC95704995	0.795	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC103222992	0.781	239.4 Da LogP 4.19 TPSA 29.1	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)NC1CCCC1`
ZINC1834294	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1cccc(C[C@H](N)C(=O)O)c1)C(=O)O`
ZINC1834295	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O`
ZINC1834297	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O`
ZINC1225454	0.765	461.5 Da LogP 4.72 TPSA 55.4	✓ Ro5	✓ Clean	`CC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1Cl`
ZINC5460907	0.758	239.4 Da LogP 4.19 TPSA 29.1	✓ Ro5	✓ Clean	`CCCCCCC(=O)NC1CCCCCCC1`

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.