Protein profile

PA3324

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA3324 Structure source: AlphaFold UniProt Q9HYS1

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Amino acids 592

Annotations 1

Features 29

PDB binders 4

Druggability 0.607

Overview

Basic information about this protein and its source genome.

Accession: PA3324
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3324
Status: annotated
Amino acids: 592
Structure source: AlphaFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.066
Human E-value: 3.24e-09
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 0.607

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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
8	300	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
8	300	InterPro	IPR029058	Alpha/Beta hydrolase fold
37	121	Pfam	PF00561	alpha/beta hydrolase fold
37	121	InterPro	IPR000073	Alpha/beta hydrolase fold-1
401	412	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
401	412	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
455	463	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
455	463	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
475	494	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
475	494	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
321	587	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
321	587	InterPro	IPR036291	NAD(P)-binding domain superfamily
328	552	CDD	cd05233	SDR_c
475	494	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
496	513	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
496	513	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
449	465	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
449	465	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
327	344	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
327	344	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
401	412	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
323	579	PANTHER	PTHR43391	RETINOL DEHYDROGENASE-RELATED
462	490	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
462	490	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
326	516	Pfam	PF00106	short chain dehydrogenase
326	516	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
315	577	Gene3D	G3DSA:3.40.50.720	-
12	304	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
12	304	InterPro	IPR029058	Alpha/Beta hydrolase fold

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA3324	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				0.415

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.

154 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
AAE	6ZZO	Q4FRT2	102.1 Da LogP 0.05 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CC(=O)O`
AOI	1YB1	Q8NBQ5	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(…`
GGE	4YAI	C0SUJ9	320.3 Da LogP 1.88 TPSA 88.4	✓ Ro5	✓ Clean	`COc1ccccc1O[C@H](CO)[C@H](c2ccc(c(c2)OC)O)O`
QT8	6ZZP	Q4FRT2	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CCC(=O)CC(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4070789	P15428	10.22	431.6 Da LogP 4.62 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[S@@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3…`
CHEMBL4061483	P15428	10.00	412.6 Da LogP 6.18 TPSA 62.0	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c…`
CHEMBL5915247	P15428	9.30	338.8 Da LogP 4.91 TPSA 25.2	✓ Ro5	✓ Clean	`O=C(c1ccc2c(ccn2-c2cccc(Cl)c2)c1)N1CCCCC1`
CHEMBL5411903	Q7Z5P4	9.22	416.4 Da LogP 2.73 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)c2ccccc2n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c…`
CHEMBL5856725	P15428	9.22	307.4 Da LogP 2.44 TPSA 63.9	✓ Ro5	✓ Clean	`O=C(c1cnc2c(ccn2-c2cnccn2)c1)N1CCCCC1`
CHEMBL5307400	Q7Z5P4	9.15	380.4 Da LogP 1.89 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5417980	Q7Z5P4	9.10	406.4 Da LogP 2.07 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)c2c(n(Cc3nnc(-c4ccc(F)c(O)c4F)s3)c1=O)…`
CHEMBL4072253	P15428	9.01	336.5 Da LogP 4.51 TPSA 62.0	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3cccs3)ccc2c1N`
CHEMBL5902819	P15428	9.01	337.5 Da LogP 3.91 TPSA 74.9	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)ccc2c1N`
CHEMBL4060121	P15428	9.00	414.6 Da LogP 4.97 TPSA 87.8	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)nc(-c3ccccc3)c2c…`
CHEMBL5405782	Q7Z5P4	9.00	379.4 Da LogP 2.49 TPSA 77.1	✓ Ro5	✓ Clean	`CCn1c(=O)c(C)cn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5794676	P15428	8.89	431.6 Da LogP 4.62 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)…`
CHEMBL4091103	P15428	8.87	412.6 Da LogP 6.18 TPSA 62.0	1 viol.	✓ Clean	`CCCC[S@@+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c…`
CHEMBL4070824	P15428	8.86	413.6 Da LogP 5.58 TPSA 74.9	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccccc3)c2c…`
CHEMBL4097930	P15428	8.86	397.5 Da LogP 5.11 TPSA 88.0	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3ncco3)cc(-c3ccccc3)c2c…`
CHEMBL5763449	P15428	8.85	350.5 Da LogP 4.82 TPSA 62.0	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(C)c2c1N`
CHEMBL5892978	P15428	8.85	317.4 Da LogP 4.37 TPSA 68.9	✓ Ro5	✓ Clean	`CCCCC(=O)c1sc2nc(-c3nccs3)ccc2c1N`
CHEMBL5906331	P15428	8.82	339.8 Da LogP 4.31 TPSA 38.1	✓ Ro5	✓ Clean	`O=C(c1cnc2c(ccn2-c2cccc(Cl)c2)c1)N1CCCCC1`
CHEMBL5220078	P15428	8.80	334.4 Da LogP 2.30 TPSA 97.9	✓ Ro5	✓ Clean	`Nc1ncc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1`
CHEMBL5219440	P15428	8.77	362.4 Da LogP 3.02 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1`
CHEMBL5220207	P15428	8.77	368.4 Da LogP 4.47 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccc4cnccc4c3)nc2c1)N1CCCCC1`
CHEMBL1361022	P15428	8.74	387.4 Da LogP 2.87 TPSA 83.5	✓ Ro5	✓ Clean	`CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)…`
CHEMBL4065035	P15428	8.74	433.6 Da LogP 3.46 TPSA 101.9	✓ Ro5	✓ Clean	`COCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)…`
CHEMBL4071206	P15428	8.74	420.6 Da LogP 5.03 TPSA 87.8	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccs3)c2c1N`
CHEMBL4092806	P15428	8.74	417.6 Da LogP 4.31 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c…`
CHEMBL5856919	P15428	8.74	411.9 Da LogP 4.48 TPSA 64.4	✓ Ro5	✓ Clean	`CCOC(=O)c1nc2cc(C(=O)N3CCCCC3)ccc2n1-c1cccc(Cl)…`
CHEMBL4060870	P15428	8.72	473.6 Da LogP 4.95 TPSA 104.3	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)c…`
CHEMBL4076321	P15428	8.70	457.7 Da LogP 5.19 TPSA 92.7	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)…`
CHEMBL4076946	P15428	8.70	394.5 Da LogP 4.30 TPSA 88.3	✓ Ro5	✓ Clean	`CCC[S+]([O-])c1sc2nc(-c3cccs3)cc(C(=O)OCC)c2c1N`
CHEMBL5218684	P15428	8.70	384.4 Da LogP 3.76 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccc4c(=O)[nH]ccc4c3)nc2c1)N1CC…`
CHEMBL5418605	Q7Z5P4	8.70	366.3 Da LogP 1.58 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL4087830	P15428	8.69	398.6 Da LogP 5.79 TPSA 62.0	1 viol.	✓ Clean	`CCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N`
CHEMBL4082770	P15428	8.68	513.7 Da LogP 5.40 TPSA 116.0	2 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O…`
CHEMBL4090222	P15428	8.68	428.6 Da LogP 5.42 TPSA 71.2	1 viol.	✓ Clean	`COCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2…`
CHEMBL4059682	P15428	8.64	417.6 Da LogP 4.61 TPSA 103.5	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)[nH]…`
CHEMBL5219503	P15428	8.64	368.4 Da LogP 4.47 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccc4ncccc4c3)nc2c1)N1CCCCC1`
CHEMBL5220355	P15428	8.64	384.4 Da LogP 3.76 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccc4[nH]c(=O)ccc4c3)nc2c1)N1CC…`
CHEMBL4087985	P15428	8.62	413.6 Da LogP 5.58 TPSA 74.9	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3cccs3)nc(-c3ccccc3)c2c…`
CHEMBL6006055	P15428	8.62	397.6 Da LogP 6.56 TPSA 51.8	1 viol.	✓ Clean	`CCCCSc1sc2nc(-c3cccs3)nc(-c3ccccc3)c2c1N`
CHEMBL4073304	P15428	8.60	443.6 Da LogP 5.07 TPSA 95.1	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3…`
CHEMBL4078333	P15428	8.60	484.7 Da LogP 5.21 TPSA 104.0	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(C)…`
CHEMBL5867179	P15428	8.60	496.7 Da LogP 5.49 TPSA 104.0	1 viol.	✓ Clean	`C=CCNC(=O)c1cccc(-c2cc(-c3nccs3)nc3sc([S+]([O-]…`
CHEMBL5885217	P15428	8.60	355.8 Da LogP 4.01 TPSA 58.4	✓ Ro5	✓ Clean	`O=C(c1ccc2c(c1)ncn2-c1ccc(O)c(Cl)c1)N1CCCCC1`
CHEMBL5947102	P15428	8.60	485.7 Da LogP 5.64 TPSA 101.2	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)…`
CHEMBL4065965	P15428	8.59	414.6 Da LogP 4.97 TPSA 87.8	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccnc3)c2c…`
CHEMBL4072938	P15428	8.59	426.6 Da LogP 6.57 TPSA 62.0	1 viol.	✓ Clean	`CCCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2…`
CHEMBL4092188	P15428	8.59	398.5 Da LogP 4.50 TPSA 100.9	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3cocn3)nc(-c3ccccc3)c2c…`
CHEMBL5429503	Q7Z5P4	8.59	365.4 Da LogP 2.19 TPSA 77.1	✓ Ro5	✓ Clean	`CCn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL3103033	P15428	8.57	339.8 Da LogP 4.31 TPSA 38.1	✓ Ro5	✓ Clean	`O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1`
CHEMBL5574341	Q7Z5P4	8.57	507.6 Da LogP 5.80 TPSA 85.0	2 viol.	✓ Clean	`CC(C)(C)n1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5c…`
CHEMBL5908068	P15428	8.57	487.6 Da LogP 5.04 TPSA 121.4	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O…`
CHEMBL4091755	P15428	8.55	445.6 Da LogP 4.93 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nc(C)cs3)cc(-c3cnc(C)n…`
CHEMBL5220659	P15428	8.55	347.4 Da LogP 3.36 TPSA 71.0	✓ Ro5	✓ Clean	`CNc1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1`
CHEMBL5569001	Q7Z5P4	8.55	491.5 Da LogP 5.38 TPSA 85.0	1 viol.	✓ Clean	`O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn(C5CC5)c4)cc…`
CHEMBL4083695	P15428	8.54	457.6 Da LogP 5.11 TPSA 95.1	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CCO)cc…`
CHEMBL5868063	P15428	8.54	383.5 Da LogP 4.72 TPSA 88.0	✓ Ro5	✓ Clean	`CC(C)[S+]([O-])c1sc2nc(-c3ncco3)cc(-c3ccccc3)c2…`
CHEMBL6009480	P15428	8.54	491.5 Da LogP 6.94 TPSA 62.0	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccc(Br)cc3…`
CHEMBL5220875	P15428	8.52	333.4 Da LogP 2.90 TPSA 85.0	✓ Ro5	✓ Clean	`Nc1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1`
CHEMBL5220884	P15428	8.52	398.5 Da LogP 3.77 TPSA 68.1	✓ Ro5	✓ Clean	`Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1…`
CHEMBL5423975	Q7Z5P4	8.52	391.4 Da LogP 2.58 TPSA 77.1	✓ Ro5	✓ Clean	`O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC1CC1`
CHEMBL1471007	P15428	8.51	374.3 Da LogP 4.65 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCC1`
CHEMBL5783385	P15428	8.51	340.8 Da LogP 3.70 TPSA 51.0	✓ Ro5	✓ Clean	`O=C(c1ccc2c(c1)nnn2-c1cccc(Cl)c1)N1CCCCC1`
CHEMBL4099821	P15428	8.50	398.6 Da LogP 5.79 TPSA 62.0	1 viol.	✓ Clean	`CC(C)[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2…`
CHEMBL4082396	P15428	8.49	452.0 Da LogP 4.96 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C…`
CHEMBL5563169	Q7Z5P4	8.49	491.5 Da LogP 4.99 TPSA 85.0	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn5c4CCC5)cc3n…`
CHEMBL5854870	P15428	8.49	353.9 Da LogP 4.70 TPSA 38.1	✓ Ro5	✓ Clean	`O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCCC1`
CHEMBL4074740	P15428	8.48	447.6 Da LogP 3.86 TPSA 101.9	✓ Ro5	✓ Clean	`COCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C…`
CHEMBL4067423	P15428	8.47	514.7 Da LogP 5.82 TPSA 113.2	2 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O…`
CHEMBL4070888	P15428	8.47	457.6 Da LogP 5.27 TPSA 112.2	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)O…`
CHEMBL4095639	P15428	8.47	500.7 Da LogP 4.30 TPSA 124.2	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)…`
CHEMBL5590976	Q7Z5P4	8.47	533.5 Da LogP 5.60 TPSA 85.0	2 viol.	✓ Clean	`Cn1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5cc(F)c(O…`
CHEMBL4093974	P15428	8.46	528.7 Da LogP 5.18 TPSA 104.4	2 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O…`
CHEMBL5219366	P15428	8.46	348.4 Da LogP 3.33 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1`
CHEMBL5844725	P15428	8.45	315.5 Da LogP 4.87 TPSA 36.0	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1cc2ccc(-c3ccccc3)nc2s1`
CHEMBL4101700	P15428	8.44	471.7 Da LogP 5.80 TPSA 95.1	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C…`
CHEMBL5394877	Q7Z5P4	8.44	380.4 Da LogP 1.89 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)cc(C)n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL4077682	P15428	8.43	411.6 Da LogP 4.25 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccn3C)nc(-c3ccccc3)c2…`
CHEMBL5761918	P15428	8.43	403.6 Da LogP 3.92 TPSA 92.7	✓ Ro5	✓ Clean	`CCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c1N`
CHEMBL5579692	Q7Z5P4	8.42	486.5 Da LogP 5.72 TPSA 90.9	1 viol.	✓ Clean	`N#Cc1ccccc1-c1ccc2cn([C@H]3CC[C@H](CNC(=O)c4cc(…`
CHEMBL3403240	P15428	8.40	404.3 Da LogP 4.39 TPSA 55.4	✓ Ro5	✓ Clean	`O=C1NC(=O)/C(=C/c2ccc(OCCc3ccccc3)c(Br)c2)S1`
CHEMBL4082378	P15428	8.40	433.0 Da LogP 6.01 TPSA 62.0	1 viol.	✓ Clean	`Nc1c([S+]([O-])CCCCl)sc2nc(-c3cccs3)cc(-c3ccccc…`
CHEMBL5218567	P15428	8.40	375.4 Da LogP 3.71 TPSA 72.4	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1`
CHEMBL5219034	P15428	8.40	398.5 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1nccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc12`
CHEMBL5219737	P15428	8.40	360.4 Da LogP 3.02 TPSA 89.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1`
CHEMBL5219741	P15428	8.40	319.4 Da LogP 2.71 TPSA 71.9	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3cncnc3)nc2c1)N1CCCCC1`
CHEMBL5220141	P15428	8.40	318.4 Da LogP 3.32 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccncc3)nc2c1)N1CCCCC1`
CHEMBL5220567	P15428	8.40	394.5 Da LogP 4.98 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc2c(-c3ccncc3)nc(-c3ccccc3)nc2c1)N1CCCC…`
CHEMBL5220811	P15428	8.40	430.5 Da LogP 3.40 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2c1)N1…`
CHEMBL5220930	P15428	8.40	398.5 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2n1`
CHEMBL5221032	P15428	8.40	376.4 Da LogP 3.10 TPSA 85.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1`
CHEMBL5405439	Q7Z5P4	8.40	419.3 Da LogP 2.73 TPSA 77.1	✓ Ro5	✓ Clean	`O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC(F)…`
CHEMBL5414092	Q7Z5P4	8.40	352.3 Da LogP 1.10 TPSA 90.0	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5866860	P15428	8.40	400.6 Da LogP 4.58 TPSA 87.8	✓ Ro5	✓ Clean	`CC(C)[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccnc3)c2…`
CHEMBL5221047	P15428	8.39	357.4 Da LogP 3.80 TPSA 74.8	✓ Ro5	✓ Clean	`O=C(c1ccc2ncc(-c3ccc4[nH]ncc4c3)nc2c1)N1CCCCC1`
CHEMBL5875224	P15428	8.38	403.6 Da LogP 3.92 TPSA 92.7	✓ Ro5	✓ Clean	`CC(C)[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2…`
CHEMBL4064717	P15428	8.37	443.6 Da LogP 5.07 TPSA 95.1	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccc(CO)c3…`
CHEMBL5220646	P15428	8.36	402.9 Da LogP 5.12 TPSA 59.0	1 viol.	✓ Clean	`O=C(c1ccc2ncc(-c3ccc4nc(Cl)ccc4c3)nc2c1)N1CCCCC1`
CHEMBL5928952	P15428	8.36	447.1 Da LogP 6.40 TPSA 62.0	1 viol.	✓ Clean	`Nc1c([S+]([O-])CCCCCl)sc2nc(-c3cccs3)cc(-c3cccc…`
CHEMBL4104628	P15428	8.34	520.7 Da LogP 4.63 TPSA 121.0	1 viol.	✓ Clean	`CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNS(C)…`
CHEMBL5219985	P15428	8.32	470.5 Da LogP 3.80 TPSA 94.4	✓ Ro5	✓ Clean	`CCOC(=O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n…`

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
ZINC100911680	1.000	280.3 Da LogP 2.25 TPSA 79.0	✓ Ro5	✓ Clean	`O=c1c(/C=N/O)c(Nc2ccccc2)nc2ccccn12`
ZINC12418243	1.000	288.8 Da LogP 3.11 TPSA 43.7	✓ Ro5	✓ Clean	`COc1cc(/N=c2\ssnc2Cl)cc(OC)c1`
ZINC13549142	1.000	330.4 Da LogP 3.10 TPSA 66.5	✓ Ro5	Alert	`O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1`
ZINC1388620	1.000	387.4 Da LogP 2.87 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@](O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(…`
ZINC1388621	1.000	387.4 Da LogP 2.87 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@](O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F…`
ZINC16697966	1.000	320.3 Da LogP 1.88 TPSA 88.4	✓ Ro5	✓ Clean	`COc1cc([C@H](O)[C@H](CO)Oc2ccccc2OC)ccc1O`
ZINC16697968	1.000	320.3 Da LogP 1.88 TPSA 88.4	✓ Ro5	✓ Clean	`COc1cc([C@H](O)[C@@H](CO)Oc2ccccc2OC)ccc1O`
ZINC16697970	1.000	320.3 Da LogP 1.88 TPSA 88.4	✓ Ro5	✓ Clean	`COc1cc([C@@H](O)[C@H](CO)Oc2ccccc2OC)ccc1O`
ZINC1691401	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC1857793	1.000	272.3 Da LogP 2.67 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1`
ZINC2230309	1.000	267.3 Da LogP 3.18 TPSA 47.6	✓ Ro5	✓ Clean	`O=P1(NC2CCCC2)COc2ccccc2OC1`
ZINC2296775525	1.000	330.4 Da LogP 3.10 TPSA 66.5	✓ Ro5	Alert	`O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=Cc1cccs1`
ZINC240941	1.000	245.9 Da LogP 2.52 TPSA 34.1	✓ Ro5	Alert	`O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl`
ZINC2528037	1.000	320.3 Da LogP 1.88 TPSA 88.4	✓ Ro5	✓ Clean	`COc1cc([C@@H](O)[C@@H](CO)Oc2ccccc2OC)ccc1O`
ZINC253497590	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC253497948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253928529	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC254739253	1.000	288.8 Da LogP 3.11 TPSA 43.7	✓ Ro5	✓ Clean	`COc1cc(N=c2ssnc2Cl)cc(OC)c1`
ZINC2618451	1.000	354.5 Da LogP 4.65 TPSA 64.7	✓ Ro5	✓ Clean	`Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C`
ZINC2750686	1.000	388.3 Da LogP 4.90 TPSA 29.5	✓ Ro5	✓ Clean	`C[C@@H]1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1`
ZINC37293	1.000	244.2 Da LogP 2.34 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)c2ccccc2O)c(O)c1`
ZINC38145858	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849577	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849581	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC3849584	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861550	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3869419	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC3872446	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3875364	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC4073949	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC4743888	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC483037	1.000	304.7 Da LogP 3.49 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1`
ZINC4845861	1.000	360.3 Da LogP 4.20 TPSA 94.9	✓ Ro5	Alert	`O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccccc2[N+](=O)…`
ZINC553905	1.000	344.3 Da LogP 4.68 TPSA 56.7	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1F`
ZINC57667	1.000	282.3 Da LogP 3.48 TPSA 48.7	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1`
ZINC57680052	1.000	317.4 Da LogP 3.50 TPSA 43.1	✓ Ro5	✓ Clean	`[O-][n+]1c(CN2CCCCC2)nc2cccc3c2c1-c1ccccc1-3`
ZINC72190293	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC7996759	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC81132361	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC819101	1.000	299.3 Da LogP 3.98 TPSA 29.9	✓ Ro5	✓ Clean	`Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1`
ZINC82230076	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC8692846	1.000	434.6 Da LogP 3.40 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)…`
ZINC9231975	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC945277	1.000	377.4 Da LogP 2.69 TPSA 93.9	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12`
ZINC948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC998816	1.000	388.3 Da LogP 4.90 TPSA 29.5	✓ Ro5	✓ Clean	`C[C@H]1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1`

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.