Protein profile

PA0366

coniferyl aldehyde dehydrogenase

Genome: NC_002516.2

Gene: PA0366 calB Structure source: AlphaFold UniProt Q9I6C8

Export view

Amino acids 476

Annotations 7

Features 18

PDB binders 6

Druggability 0.865

Overview

Basic information about this protein and its source genome.

Accession: PA0366
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0366 calB
Status: annotated
Amino acids: 476
Structure source: AlphaFold

1.2.1.68

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004029 Catalysis of the reaction: an aldehyde + H2O + NAD+ = a carboxylate + 2 H+ + NADH. GO:0050269 Catalysis of the reaction: coniferyl aldehyde + H2O + NAD(P)+ = ferulate + NAD(P)H + H+. GO:0006081 The chemical reactions and pathways involving aldehydes, any organic compound with the formula R-CH=O, as carried out by individual cells. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.368
Human E-value: 5.36e-22
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 0.865

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

1.2.1.68

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004029 Catalysis of the reaction: an aldehyde + H2O + NAD+ = a carboxylate + 2 H+ + NADH.
GO:0050269 Catalysis of the reaction: coniferyl aldehyde + H2O + NAD(P)+ = ferulate + NAD(P)H + H+.
GO:0006081 The chemical reactions and pathways involving aldehydes, any organic compound with the formula R-CH=O, as carried out by individual cells.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
19	448	CDD	cd07133	ALDH_CALDH_CalB
228	426	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
228	426	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
8	28	Coils	Coil	Coil
228	426	FunFam	G3DSA:3.40.309.10:FF:000003	Aldehyde dehydrogenase
26	444	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
26	444	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
6	476	PIRSF	PIRSF036492	ALDH
6	476	InterPro	IPR012394	Aldehyde dehydrogenase NAD(P)-dependent
13	472	SUPERFAMILY	SSF53720	ALDH-like
13	472	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
26	231	FunFam	G3DSA:3.40.605.10:FF:000004	Aldehyde dehydrogenase
17	445	Pfam	PF00171	Aldehyde dehydrogenase family
17	445	InterPro	IPR015590	Aldehyde dehydrogenase domain
224	231	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
224	231	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
13	472	PANTHER	PTHR43570	ALDEHYDE DEHYDROGENASE
13	472	InterPro	IPR012394	Aldehyde dehydrogenase NAD(P)-dependent

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...

Legend High Medium Low

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 PA0366	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				0.865

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
04T	4H80	P30838	349.4 Da LogP 2.70 TPSA 118.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=…`
1VL	4L1O	P30838	381.4 Da LogP 1.57 TPSA 65.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)[C@@H](C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4…`
5OZ	5EK6	G7VCG0	72.1 Da LogP 0.84 TPSA 17.1	✓ Ro5	✓ Clean	`CC(C)C=O`
92N	5NNO	C9ZQX6	254.1 Da LogP 1.51 TPSA 55.8	✓ Ro5	✓ Clean	`B1(c2ccc(cc2CO1)Oc3ccc(cc3)C=O)O`
B3P	4QJE	A0A0H2X0S3	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
I1E	3SZB	P30838	134.2 Da LogP 2.28 TPSA 17.1	✓ Ro5	✓ Clean	`CCC(=O)c1ccccc1`

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
1DD	P30838	7.09	290.3 Da LogP 2.72 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F`
CHEMBL4745360	P30838	6.71	564.1 Da LogP 4.65 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32…`
CHEMBL4754311	P30838	6.66	503.2 Da LogP 4.02 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)…`
CHEMBL4777582	P30838	6.66	475.2 Da LogP 4.43 TPSA 87.2	✓ Ro5	✓ Clean	`Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32…`
CHEMBL4753971	P30838	6.62	424.3 Da LogP 3.26 TPSA 87.2	✓ Ro5	✓ Clean	`Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1`
CHEMBL5076191	P30838	6.62	222.2 Da LogP 2.25 TPSA 63.5	✓ Ro5	✓ Clean	`CCN(CC)c1ccc(C=O)cc1[N+](=O)[O-]`
CHEMBL4755837	P30838	6.61	474.3 Da LogP 4.14 TPSA 87.2	✓ Ro5	✓ Clean	`Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c…`
CHEMBL4791741	P30838	6.61	471.2 Da LogP 2.23 TPSA 87.2	✓ Ro5	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)c…`
CHEMBL4763602	P30838	6.60	521.2 Da LogP 3.11 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)…`
CHEMBL3112681	P30838	6.52	306.8 Da LogP 3.24 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1`
CHEMBL3128211	P30838	6.52	379.4 Da LogP 1.72 TPSA 62.3	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21`
CHEMBL5082977	P30838	6.52	250.3 Da LogP 3.03 TPSA 63.5	✓ Ro5	✓ Clean	`CCCN(CCC)c1ccc(C=O)cc1[N+](=O)[O-]`
CHEMBL1453099	P30838	6.51	263.3 Da LogP 2.93 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21`
CHEMBL4752256	P30838	6.49	522.1 Da LogP 3.40 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)…`
CHEMBL4796029	P30838	6.48	611.0 Da LogP 3.62 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)…`
CHEMBL4755996	P30838	6.46	532.1 Da LogP 2.85 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)…`
2AK	P30838	6.44	240.1 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cc2c(c(c1)Br)NC(=O)C2=O`
CHEMBL4742685	P30838	6.44	474.3 Da LogP 4.14 TPSA 87.2	✓ Ro5	✓ Clean	`Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc…`
CHEMBL4764389	P30838	6.43	550.1 Da LogP 2.99 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c…`
CHEMBL3128209	P30838	6.38	217.3 Da LogP 2.41 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCCN1C(=O)C(=O)c2ccccc21`
73F	P30838	6.35	251.3 Da LogP 2.46 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CCN2c3ccccc3C(=O)C2=O`
CHEMBL1328547	P30838	6.34	265.3 Da LogP 2.85 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCCc2ccccc2)c2ccccc21`
CHEMBL1411903	P30838	6.16	286.4 Da LogP 2.89 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1`
CHEMBL3112688	P30838	6.16	320.8 Da LogP 3.54 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl`
CHEMBL1308268	P30838	6.05	320.3 Da LogP 2.73 TPSA 61.2	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F`
CHEMBL3112689	P30838	6.05	336.8 Da LogP 3.24 TPSA 61.2	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl`
CHEMBL3128204	P30838	6.03	335.4 Da LogP 1.99 TPSA 43.9	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2CCN(Cc3ccccc3)CC2)c2ccccc21`
CHEMBL1492620	P30838	6.00	334.8 Da LogP 3.13 TPSA 69.0	✓ Ro5	✓ Clean	`CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1`
3SR	P30838	—	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…`
3ST	P30838	—	390.5 Da LogP 0.18 TPSA 108.1	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(…`
CHEMBL1444568	P30838	—	445.0 Da LogP 2.21 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c…`
CHEMBL3416559	P30838	—	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c…`
CHEMBL3416561	P30838	—	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl…`
CHEMBL4129274	P51648	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`

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
ZINC105050	1.000	320.8 Da LogP 3.54 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl`
ZINC1793680	1.000	217.3 Da LogP 2.41 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCCN1C(=O)C(=O)c2ccccc21`
ZINC1912010827	1.000	263.3 Da LogP 2.93 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CC=Cc2ccccc2)c2ccccc21`
ZINC19300444	1.000	335.4 Da LogP 1.99 TPSA 43.9	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2CCN(Cc3ccccc3)CC2)c2ccccc21`
ZINC19851168	1.000	379.4 Da LogP 1.72 TPSA 62.3	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21`
ZINC20444506	1.000	250.3 Da LogP 3.03 TPSA 63.5	✓ Ro5	✓ Clean	`CCCN(CCC)c1ccc(C=O)cc1[N+](=O)[O-]`
ZINC20533290	1.000	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC209841	1.000	286.4 Da LogP 2.89 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1`
ZINC2268444	1.000	251.3 Da LogP 2.46 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccccc21`
ZINC237009	1.000	306.8 Da LogP 3.24 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1`
ZINC2440212	1.000	390.5 Da LogP 0.18 TPSA 108.2	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O…`
ZINC2491410	1.000	263.3 Da LogP 2.93 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21`
ZINC2977810	1.000	240.1 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cc(Br)c2c(c1)C(=O)C(=O)N2`
ZINC313624	1.000	290.3 Da LogP 2.72 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1`
ZINC4136547	1.000	336.8 Da LogP 3.24 TPSA 61.2	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl`
ZINC4371975	1.000	349.4 Da LogP 2.70 TPSA 118.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])…`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC528048	1.000	320.3 Da LogP 2.73 TPSA 61.2	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F`
ZINC57122070	1.000	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c…`
ZINC96305233	1.000	445.0 Da LogP 2.21 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c…`
ZINC1781476	0.968	231.3 Da LogP 2.80 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCCCN1C(=O)C(=O)c2ccccc21`
ZINC1793636	0.968	245.3 Da LogP 3.19 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCCCCN1C(=O)C(=O)c2ccccc21`
ZINC57010934	0.946	459.0 Da LogP 2.60 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)…`
ZINC95537072	0.930	487.0 Da LogP 3.38 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(…`
ZINC1793631	0.903	203.2 Da LogP 2.02 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCN1C(=O)C(=O)c2ccccc21`
ZINC57099747	0.893	430.9 Da LogP 1.82 TPSA 68.3	✓ Ro5	✓ Clean	`CCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(…`
ZINC55560077	0.885	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC57099725	0.855	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)…`
ZINC20029389	0.852	428.5 Da LogP 0.64 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC95945879	0.850	341.2 Da LogP 3.89 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1`
ZINC20518723	0.849	472.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…`
ZINC57122043	0.847	446.9 Da LogP 0.79 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCCO)n…`
ZINC54263441	0.843	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC12538457	0.842	416.9 Da LogP 1.43 TPSA 68.3	✓ Ro5	✓ Clean	`CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=…`
ZINC57122055	0.839	462.5 Da LogP 1.94 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(F)c…`
ZINC12531996	0.836	414.5 Da LogP 0.39 TPSA 98.5	✓ Ro5	✓ Clean	`CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(…`
ZINC12651998	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)…`
ZINC54263558	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n2Cc2ccc…`
ZINC57122089	0.828	493.0 Da LogP 2.77 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n…`
ZINC20045227	0.825	369.9 Da LogP 2.64 TPSA 43.9	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21`
ZINC57010881	0.825	476.6 Da LogP 2.25 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4ccc(F)cc4)CC3)nc3c2c(=O)n(…`
ZINC6467836	0.824	272.3 Da LogP 2.58 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1S(=O)(=O)c1ccccc1`
ZINC55558941	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…`
ZINC8775370	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cc…`
ZINC12531555	0.820	400.4 Da LogP 0.00 TPSA 98.5	✓ Ro5	✓ Clean	`CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=…`
ZINC2983461	0.818	265.3 Da LogP 2.85 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCCc2ccccc2)c2ccccc21`
ZINC8775144	0.818	465.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc…`
ZINC1238415	0.815	373.8 Da LogP 1.74 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC57010884	0.810	488.6 Da LogP 2.12 TPSA 77.5	✓ Ro5	Alert	`COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cc…`
ZINC57093632	0.810	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)…`

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.