Protein profile

PA3969

hypothetical protein

Genome: NC_002516.2

Gene: PA3969 Structure source: AlphaFold UniProt Q9HX47

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Amino acids 361

Annotations 1

Features 15

PDB binders 4

Druggability 0.766

Overview

Basic information about this protein and its source genome.

Accession: PA3969
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3969
Status: annotated
Amino acids: 361
Structure source: AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.455
Human E-value: 8.49e-35
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.766

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
102	300	Pfam	PF12706	Beta-lactamase superfamily domain
102	300	InterPro	IPR001279	Metallo-beta-lactamase
322	361	MobiDBLite	mobidb-lite	consensus disorder prediction
1	24	SignalP_EUK	SignalP-noTM	SignalP-noTM
20	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
84	306	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
84	306	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
25	361	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
30	348	PANTHER	PTHR15032	N-ACYL-PHOSPHATIDYLETHANOLAMINE-HYDROLYZING PHOSPHOLIPASE D
1	18	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
8	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
69	351	Gene3D	G3DSA:3.60.15.10	-
69	351	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like

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 PA3969	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
1				0.766

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.

90 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
3PE	4QN9	Q6IQ20	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
DXC	4QN9	Q6IQ20	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
FEO	5KIL	F2RB80	127.7 Da LogP -0.07 TPSA 9.2	✓ Ro5	✓ Clean	`O([Fe])[Fe]`
O	4JO0	F2RB80	18.0 Da LogP -0.82 TPSA 31.5	✓ Ro5	✓ Clean	`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
CHEMBL4794048	Q6IQ20	7.14	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](…`
CHEMBL4782800	Q6IQ20	6.95	379.5 Da LogP 3.07 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@@H](c3ccccc3)…`
CHEMBL4752937	Q6IQ20	6.81	443.6 Da LogP 3.97 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2cccc…`
CHEMBL4751223	Q6IQ20	6.65	379.5 Da LogP 2.90 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC2)n1`
CHEMBL4783103	Q6IQ20	6.65	395.5 Da LogP 1.87 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(O)C2)n1`
CHEMBL4759968	Q6IQ20	6.63	395.5 Da LogP 1.87 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@H](O)…`
CHEMBL4760293	Q6IQ20	6.60	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@H](c…`
CHEMBL4752023	Q6IQ20	6.55	423.6 Da LogP 2.91 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)N(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2…`
CHEMBL4747615	Q6IQ20	6.54	353.5 Da LogP 2.36 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4764910	Q6IQ20	6.52	395.5 Da LogP 1.87 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@@H](O…`
CHEMBL4750592	Q6IQ20	6.49	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@H](…`
CHEMBL4752088	Q6IQ20	6.42	421.5 Da LogP 2.66 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCC2Cc2ccccc2)n1`
CHEMBL4760794	Q6IQ20	6.42	421.5 Da LogP 2.84 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCC(c3ccccc3)C2…`
CHEMBL4761882	Q8BH82	6.42	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H]…`
CHEMBL4746912	Q6IQ20	6.41	429.5 Da LogP 3.53 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC(F)(F)…`
CHEMBL4750134	Q6IQ20	6.39	379.5 Da LogP 3.07 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@H](c3ccccc3)C…`
CHEMBL4795010	Q6IQ20	6.37	365.5 Da LogP 2.51 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC2)n1`
CHEMBL4764783	Q6IQ20	6.31	471.6 Da LogP 3.80 TPSA 70.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1-c1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2C…`
CHEMBL4787774	Q6IQ20	6.30	381.5 Da LogP 3.14 TPSA 61.4	✓ Ro5	✓ Clean	`CCN(CC)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4743071	Q6IQ20	6.28	485.6 Da LogP 3.74 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)CCc2c…`
CHEMBL4754918	Q8BH82	6.24	421.5 Da LogP 2.84 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC[C@@H](c3cccc…`
CHEMBL4750396	Q6IQ20	6.22	487.6 Da LogP 3.92 TPSA 79.8	✓ Ro5	✓ Clean	`CN(CCc1ccccc1Oc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2C…`
CHEMBL4741598	Q6IQ20	6.19	393.5 Da LogP 3.29 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCCC2)n1`
CHEMBL4756143	Q6IQ20	6.19	409.5 Da LogP 2.52 TPSA 70.6	✓ Ro5	✓ Clean	`CCN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4792394	Q6IQ20	6.15	409.5 Da LogP 2.52 TPSA 70.6	✓ Ro5	✓ Clean	`COC1CCN(c2cc(C(=O)NCC3CC3)nc(N(C)CCc3ccccc3)n2)…`
CHEMBL4764562	Q6IQ20	6.13	471.6 Da LogP 3.70 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)Cc2cc…`
CHEMBL4787757	Q6IQ20	6.13	435.6 Da LogP 3.05 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2Cc2ccccc2)…`
CHEMBL4795013	Q6IQ20	6.11	425.5 Da LogP 2.14 TPSA 79.8	✓ Ro5	✓ Clean	`COc1ccccc1CCN(C)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4790197	Q6IQ20	6.09	395.5 Da LogP 2.13 TPSA 70.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4747267	Q6IQ20	6.08	413.5 Da LogP 0.89 TPSA 96.9	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4762577	Q6IQ20	6.07	339.4 Da LogP 2.34 TPSA 70.2	✓ Ro5	✓ Clean	`CNc1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4789858	Q6IQ20	6.05	409.5 Da LogP 2.44 TPSA 70.6	✓ Ro5	✓ Clean	`Cc1ccccc1CCN(C)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4795197	Q6IQ20	6.04	379.5 Da LogP 1.36 TPSA 70.6	✓ Ro5	✓ Clean	`C#CCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4745098	Q6IQ20	6.01	430.0 Da LogP 2.79 TPSA 70.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1Cl)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4764089	Q6IQ20	6.00	512.7 Da LogP 3.52 TPSA 73.8	1 viol.	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(…`
CHEMBL4777828	Q6IQ20	6.00	383.5 Da LogP 1.72 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCO)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`

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
ZINC102190506	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC12493596	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC1857524108	1.000	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](…`
ZINC257356883	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC27416437	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC118912568	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC…`
ZINC118912569	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC1857533486	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C…`
ZINC1857533487	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC253534396	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC253534397	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC257358866	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358867	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358868	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358869	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC37245807	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC37245810	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC59560281	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC8837267	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC257357698	0.811	378.6 Da LogP 4.09 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4…`
ZINC31540161	0.811	378.6 Da LogP 4.09 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[…`
ZINC118912986	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C…`
ZINC118912987	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC118912988	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C…`
ZINC118912989	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC119071858	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4…`
ZINC119071953	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]…`
ZINC12402838	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@…`
ZINC12402839	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC1857741700	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC2160209	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]…`
ZINC253497499	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]…`
ZINC253497500	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4…`
ZINC253507466	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC253507471	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC253507477	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H…`
ZINC253610609	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@…`
ZINC253610610	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@…`
ZINC253610611	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@…`
ZINC257359258	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC257359260	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC257359261	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC32296900	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC4081642	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4…`
ZINC4081644	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC4081647	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC4429667	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]…`

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.