Protein profile

PA4601

motility regulator

Genome: NC_002516.2

Gene: PA4601 morA Structure source: Experimental + AlphaFold UniProt Q9HVI8

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Amino acids 1415

Annotations 11

Features 103

PDB binders 4

Druggability 0.912

Overview

Basic information about this protein and its source genome.

Accession: PA4601
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4601 morA
Status: annotated
Amino acids: 1415
Structure source: Experimental + AlphaFold

3.1.4.52

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:0071111 Catalysis of the reaction: cyclic di-3',5'-guanylate + H2O = 5'-phosphoguanylyl(3'->5')guanosine + H+. GO:0052621 Catalysis of the reaction: 2 GTP = cyclic di-3',5'-guanylate + 2 diphosphate + 2 H+. GO:0042802 Binding to an identical protein or proteins. GO:0046872 Binding to a metal ion. GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Target profile

Computed evidence for target prioritization.

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

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 0.912

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSTPSLTPSPPPAGDPLTVPDRPAAKAGLLLLVLLMLGLLLWQMSQELRQQERFEHERAAAQLDRLNDRLSLTLELKARTALALLPGVPPSERGEIQGRLLPRISDALPQVRQLQWVDSAPQTDSPSPETTLPEQLRQHAGSGLYHYCLDPRDGESLYLTLREPGSRRDSGFWLLHLASDSLAQWSPDLPTGNLLWRLEDQYAGRVLWHTPGSTALLDDMQTLGVEPLRNSDWQLRGLYDSTRVRLGLLPGIGGELAIFLLLVGVTVYMLLRLHREQQGLRAMTLASQRSLRQAATALAAIDERVLVTRADGRLSYLNPQAERLFGISSAQARQHHLLGLLPDLEPGWLTDAGGDGETRSELLPLRVRGEPRTFTLSRHPLASYPALADQAWTLREQILQGGQVWVLRDVTEEQHALGVLEETRRRYQDIFEGVGVALCVLDLSALRQALVEQGLDSCAALRAWLAGEPGRQQALLERIRITEINDVSRRLLQIDSTEQAWQRLLDHGPLQPDSLRLQVIEALIERRPVLELEATLRCGKSTPRHLWLQLRLPENPGEWHAVTLSLSDVTSRKEVELSLIEREKFWSDAVQAVPDTLYIHDLHARRVIFSNHHLGQQLGYNQEELARMGENFWETLLHPDDQEYYWRIRNLQHVVGDGLLLDSQLRWRHRDGRWHWFDIREQAFSRDRSGRVARLIGVAKDITFTVEANNALRENGRRYRMLAENISDVIFSTDAELNASYVSPSVQHVFGYSPEWALLNGLHQTATNPRQLGRLNGLLRRVRHAIGDRQKLAELRENPGQHLFALDCLRADGRKIPIELRIVLMWDEHDRFEGLLGIARDISQQRRAERELRMAATVFEHSTAAIMVTDPAGYIVQVNDSFSRLTGYSPADVLDQQPRLLTADRQEANQLKHVLASLQHSGSWEGEILQKRKTGELYPSWVGITAVRDEEGDLVSFVCFFSDISERKASERRIHRLAYYDALTHLPNRTLFQDRLHTALQQAERNGQWVVLMFLDLDRFKPINDSLGHAAGDRMLQEVATRLSACVSQDDTVARMGGDEFTLLLPSQGDREIALKRAIQVAELILGRLARPFTLEGREFFVTASIGVALSPQDGAELSLLMKNADTAMYHAKEMGKNNFQFYQAEMNARALERLELESDLRRALELGEFVLHYQPQFTGDGRRLTGAEALLRWQHPRRGLVPPSEFIPVLEEIGLVAQVGDWLLAEACKQLRSWHKAKVRVPKVSVNLSARQFADGQLGERIAAILYETGIPPACLELELTESILMSDVAEAMQILSGLKRLGLAIAVDDFGTGYSSLNYLKQFPIDVLKIDRSFVDGLPHGEQDAQIARAIIAMAHSLNLMVIAEGVESQAQLDFLREHGCDEVQGYLFGRPMPAEQFGMLYASDVLFMFNEG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

3.1.4.52

Gene Ontology (GO)

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:0071111 Catalysis of the reaction: cyclic di-3',5'-guanylate + H2O = 5'-phosphoguanylyl(3'->5')guanosine + H+.
GO:0052621 Catalysis of the reaction: 2 GTP = cyclic di-3',5'-guanylate + 2 diphosphate + 2 H+.
GO:0042802 Binding to an identical protein or proteins.
GO:0046872 Binding to a metal ion.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0061939 Any process that mediates the transfer of information from one cell to another using c-di-GMP as the signal.
GO:0071732 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a nitric oxide stimulus.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0005515 Binding to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

103 records

Show feature table

Start	End	DB	Term	Name
246	271	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
802	854	ProSiteProfiles	PS50113	PAC domain profile.
802	854	InterPro	IPR000700	PAS-associated, C-terminal
49	69	Coils	Coil	Coil
855	979	Gene3D	G3DSA:3.30.450.20	PAS domain
922	976	ProSiteProfiles	PS50113	PAC domain profile.
922	976	InterPro	IPR000700	PAS-associated, C-terminal
973	1145	FunFam	G3DSA:3.30.70.270:FF:000001	Diguanylate cyclase domain protein
842	965	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
842	965	InterPro	IPR035965	PAS domain superfamily
480	579	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
480	579	InterPro	IPR035965	PAS domain superfamily
850	1405	PANTHER	PTHR44757	DIGUANYLATE CYCLASE DGCP
594	702	CDD	cd00130	PAS
594	702	InterPro	IPR000014	PAS domain
865	966	Pfam	PF13426	PAS domain
865	966	InterPro	IPR000014	PAS domain
729	844	Pfam	PF13426	PAS domain
729	844	InterPro	IPR000014	PAS domain
419	577	Gene3D	G3DSA:3.30.450.20	PAS domain
967	1143	SMART	SM00267	duf1_3
967	1143	InterPro	IPR000160	GGDEF domain
290	331	ProSiteProfiles	PS50112	PAS repeat profile.
290	331	InterPro	IPR000014	PAS domain
280	417	Gene3D	G3DSA:3.30.450.20	PAS domain
1159	1394	Pfam	PF00563	EAL domain
1159	1394	InterPro	IPR001633	EAL domain
43	245	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
975	1141	NCBIfam	TIGR00254	diguanylate cyclase (GGDEF) domain
975	1141	InterPro	IPR000160	GGDEF domain
978	1139	Pfam	PF00990	Diguanylate cyclase, GGDEF domain
978	1139	InterPro	IPR000160	GGDEF domain
1	20	MobiDBLite	mobidb-lite	consensus disorder prediction
569	703	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
569	703	InterPro	IPR035965	PAS domain superfamily
582	658	ProSiteProfiles	PS50112	PAS repeat profile.
582	658	InterPro	IPR000014	PAS domain
1154	1408	FunFam	G3DSA:3.20.20.450:FF:000001	Cyclic di-GMP phosphodiesterase yahA
1	23	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
980	1149	Gene3D	G3DSA:3.30.70.270	-
980	1149	InterPro	IPR043128	Reverse transcriptase/Diguanylate cyclase domain
661	714	ProSiteProfiles	PS50113	PAC domain profile.
661	714	InterPro	IPR000700	PAS-associated, C-terminal
1153	1399	SMART	SM00052	duf2_2
1153	1399	InterPro	IPR001633	EAL domain
862	964	CDD	cd00130	PAS
862	964	InterPro	IPR000014	PAS domain
1	18	MobiDBLite	mobidb-lite	consensus disorder prediction
1154	1408	ProSiteProfiles	PS50883	EAL domain profile.
1154	1408	InterPro	IPR001633	EAL domain
1159	1399	CDD	cd01948	EAL
1159	1399	InterPro	IPR001633	EAL domain
983	1144	SUPERFAMILY	SSF55073	Nucleotide cyclase
983	1144	InterPro	IPR029787	Nucleotide cyclase
707	843	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
707	843	InterPro	IPR035965	PAS domain superfamily
292	358	SMART	SM00091	pas_2
292	358	InterPro	IPR000014	PAS domain
853	920	SMART	SM00091	pas_2
853	920	InterPro	IPR000014	PAS domain
717	784	SMART	SM00091	pas_2
717	784	InterPro	IPR000014	PAS domain
584	653	SMART	SM00091	pas_2
584	653	InterPro	IPR000014	PAS domain
715	755	ProSiteProfiles	PS50112	PAS repeat profile.
715	755	InterPro	IPR000014	PAS domain
851	897	ProSiteProfiles	PS50112	PAS repeat profile.
851	897	InterPro	IPR000014	PAS domain
855	979	FunFam	G3DSA:3.30.450.20:FF:000172	Cyclic di-GMP phosphodiesterase Gmr
305	349	Pfam	PF13188	PAS domain
305	349	InterPro	IPR000014	PAS domain
272	1415	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1158	1405	SUPERFAMILY	SSF141868	EAL domain-like
1158	1405	InterPro	IPR035919	EAL domain superfamily
1154	1408	Gene3D	G3DSA:3.20.20.450	EAL domain
1154	1408	InterPro	IPR035919	EAL domain superfamily
803	845	SMART	SM00086	pac_2
803	845	InterPro	IPR001610	PAC motif
925	967	SMART	SM00086	pac_2
925	967	InterPro	IPR001610	PAC motif
662	705	SMART	SM00086	pac_2
662	705	InterPro	IPR001610	PAC motif
1008	1145	ProSiteProfiles	PS50887	GGDEF domain profile.
1008	1145	InterPro	IPR000160	GGDEF domain
726	842	CDD	cd00130	PAS
726	842	InterPro	IPR000014	PAS domain
979	1141	CDD	cd01949	GGDEF
979	1141	InterPro	IPR000160	GGDEF domain
578	703	Gene3D	G3DSA:3.30.450.20	PAS domain
581	712	NCBIfam	TIGR00229	PAS domain S-box protein
581	712	InterPro	IPR000014	PAS domain
713	852	NCBIfam	TIGR00229	PAS domain S-box protein
713	852	InterPro	IPR000014	PAS domain
857	973	NCBIfam	TIGR00229	PAS domain S-box protein
857	973	InterPro	IPR000014	PAS domain
24	42	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
715	854	Gene3D	G3DSA:3.30.450.20	PAS domain
246	268	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
608	699	Pfam	PF08447	PAS fold
608	699	InterPro	IPR013655	PAS fold-3
23	42	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
283	381	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
283	381	InterPro	IPR035965	PAS domain superfamily

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

4 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 4RNH	X-ray	2.45 Å	A	30.5% 978-1409	PDBe RCSB PDBj File	Viewing
PDB 4RNF	X-ray	2.85 Å	A	30.5% 978-1409	PDBe RCSB PDBj File	Loaded
PDB 4RNI	X-ray	2.17 Å	A,B	18.7% 1145-1409	PDBe RCSB PDBj File	Loaded
PDB 4RNJ	X-ray	2.32 Å	A,B	18.7% 1145-1409	PDBe RCSB PDBj File	Loaded
AlphaFold PA4601	AlphaFold	—	—	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
5				0.902
2				0.602
4				0.586
1				0.572

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.

54 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
C2E	4RNH 2.45 Å Open crystal	690.4 Da LogP -3.05 TPSA 349.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O…`

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
DAO	6DGG	C9XTL5	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
GEY	6DGJ	C9XTL5	198.3 Da LogP 3.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCC/C=C\C(=O)O`
OXY	1S66	P76129	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`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).

No ChEMBL hits found through similar proteins.

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
ZINC100022626	1.000	212.3 Da LogP 4.16 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC/C=C\C(=O)O`
ZINC12501894	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC1693736	1.000	212.3 Da LogP 4.16 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC/C=C/C(=O)O`
ZINC2039111479	1.000	212.3 Da LogP 4.16 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCC=CC(=O)O`
ZINC32838980	1.000	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCC/C=C/C(=O)O`
ZINC33494013	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC4095501	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC88465990	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]…`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC2113934081	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC4095503	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O…`
ZINC4533542	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC4533545	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC2387442	0.739	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397	0.739	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC59545317	0.727	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320	0.727	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336	0.727	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC13508826	0.708	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCCCC(=O)O`
ZINC14454563	0.708	286.5 Da LogP 4.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCCCCC(=O)O`
ZINC14454564	0.708	286.5 Da LogP 4.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCCCCC(=O)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.