Protein profile

PA1537

Baeyer-Villiger monooxygenase

Genome: NC_002516.2

Gene: PA1537 Structure source: AlphaFold UniProt Q9I3H6

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Amino acids 295

Annotations 1

Features 29

PDB binders 3

Druggability 0.758

Overview

Basic information about this protein and its source genome.

Accession: PA1537
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1537
Status: annotated
Amino acids: 295
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 (%): 45.763
Human E-value: 1.33e-09
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 0.758

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKSFENKVAAITGAGSGIGRALAVELGRQGCHLALADVNAAALEETRQLLASSGVRVSTAVVDVADREQVQAWADKAASEHGRVNLIFNNAGVAHAGTVEGSDYSEYEWIMNINFWGVVNGTKAFLPHLKASGNGHVVNVSSVFGLFAQPGMSAYNATKYAVRGFTESLRQELDMEDSGVSASCVHPGGIKTNIAKTARMNESMAKVTGQAPDKAREQFNDQLLRTTPEKAAQVILRGVQRDSRRILIGTDAHAIDVMLRLAPVLYQRLVTASMRLAARFAPRPKSPQGAREASE

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	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
142	170	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
142	170	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
1	257	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
5	282	PANTHER	PTHR43391	RETINOL DEHYDROGENASE-RELATED
155	174	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
155	174	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
82	93	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
82	93	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
129	145	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
129	145	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
178	195	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
178	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
155	174	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
82	93	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
135	143	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
135	143	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
24	295	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
7	193	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
7	201	Pfam	PF00106	short chain dehydrogenase
7	201	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	277	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	277	InterPro	IPR036291	NAD(P)-binding domain superfamily
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	275	Gene3D	G3DSA:3.40.50.720	-

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 PA1537	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				0.758

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.

153 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
3HL	2ZTL	Q5KST5	104.1 Da LogP -0.16 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)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`

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
CHEMBL5307400	Q8VCR2	9.30	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`
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…`
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)…`
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`
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…`
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…`
CHEMBL5418605	Q8VCR2	8.52	366.3 Da LogP 1.58 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
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`
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…`
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…`
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(…`
CHEMBL5426101	Q8VCR2	8.22	351.3 Da LogP 1.70 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5405439	Q8VCR2	8.00	419.3 Da LogP 2.73 TPSA 77.1	✓ Ro5	✓ Clean	`O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC(F)…`
CHEMBL5405782	Q8VCR2	7.92	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`
CHEMBL5414092	Q8VCR2	7.82	352.3 Da LogP 1.10 TPSA 90.0	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5418452	Q7Z5P4	7.75	363.8 Da LogP 2.39 TPSA 77.1	✓ Ro5	✓ Clean	`Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1`
CHEMBL5424281	Q7Z5P4	7.72	351.3 Da LogP 1.70 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cc(O)c(F)cc3F)s2)c1=O`
CHEMBL5394877	Q8VCR2	7.70	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`
CHEMBL5423890	Q7Z5P4	7.64	333.3 Da LogP 1.56 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3F)s2)c1=O`
CHEMBL5422335	Q7Z5P4	7.32	349.8 Da LogP 2.08 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3Cl)s2)c1=O`
CHEMBL5394361	Q8VCR2	7.11	367.8 Da LogP 2.22 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cc(F)cc(O)c3Cl)s2)c1=O`
CHEMBL5408952	Q7Z5P4	7.01	333.3 Da LogP 1.56 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3)s2)c1=O`
CHEMBL5395069	Q7Z5P4	7.00	484.3 Da LogP 4.91 TPSA 93.4	✓ Ro5	✓ Clean	`COc1ccccc1CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c…`
CHEMBL5395375	Q7Z5P4	7.00	573.5 Da LogP 3.94 TPSA 121.6	1 viol.	Alert	`O=C(Nc1cccc2ncn(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)c(=…`
CHEMBL5395467	Q7Z5P4	7.00	517.4 Da LogP 5.77 TPSA 97.1	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccccc3-c3ccccn3)c(=O)c12)c1c…`
CHEMBL5395506	Q7Z5P4	7.00	440.3 Da LogP 4.71 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccccc3)c(=O)c12)c1cc(Cl)c(O)…`
CHEMBL5396658	Q7Z5P4	7.00	485.3 Da LogP 4.73 TPSA 97.1	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(C3(c4ccccc4F)CC3)c(=O)c12)c1cc(…`
CHEMBL5396981	Q7Z5P4	7.00	539.4 Da LogP 4.58 TPSA 96.7	1 viol.	✓ Clean	`O=C(Nc1cccc2ncn(C(CN3CCOCC3)c3ccccc3)c(=O)c12)c…`
CHEMBL5397286	Q7Z5P4	7.00	404.3 Da LogP 4.07 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(CC3CC3)c(=O)c12)c1cc(Cl)c(O)c(C…`
CHEMBL5397292	Q7Z5P4	7.00	470.3 Da LogP 4.72 TPSA 93.4	✓ Ro5	✓ Clean	`COc1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3…`
CHEMBL5397519	Q7Z5P4	7.00	459.3 Da LogP 4.24 TPSA 97.1	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O…`
CHEMBL5398292	Q7Z5P4	7.00	459.3 Da LogP 4.24 TPSA 97.1	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ncccc3F)c(=O)c12)c1cc(Cl)c(O…`
CHEMBL5399143	Q7Z5P4	7.00	513.4 Da LogP 5.62 TPSA 97.1	2 viol.	✓ Clean	`Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)…`
CHEMBL5399220	Q7Z5P4	7.00	469.3 Da LogP 4.74 TPSA 104.2	✓ Ro5	✓ Clean	`Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)N[C@@H]…`
CHEMBL5400119	Q7Z5P4	7.00	559.7 Da LogP 5.66 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1ccc(Cl)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12…`
CHEMBL5400824	Q7Z5P4	7.00	446.3 Da LogP 4.77 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(Nc1csc2ncn(Cc3ccccc3)c(=O)c12)c1cc(Cl)c(O)c…`
CHEMBL5400961	Q7Z5P4	7.00	503.8 Da LogP 5.37 TPSA 97.1	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3nc…`
CHEMBL5401817	Q7Z5P4	7.00	539.3 Da LogP 5.31 TPSA 106.3	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3cc…`
CHEMBL5401989	Q7Z5P4	7.00	525.3 Da LogP 5.00 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1c…`
CHEMBL5402107	Q7Z5P4	7.00	570.3 Da LogP 6.62 TPSA 93.5	2 viol.	✓ Clean	`Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)…`
CHEMBL5402307	Q7Z5P4	7.00	447.3 Da LogP 4.17 TPSA 97.1	✓ Ro5	✓ Clean	`O=C(Nc1csc2ncn(Cc3ccccc3)c(=O)c12)c1cc(Cl)c(O)c…`
CHEMBL5402660	Q7Z5P4	7.00	574.3 Da LogP 6.26 TPSA 100.6	2 viol.	✓ Clean	`O=C(Nc1sc(C(F)(F)F)nc1C(=O)NCc1ccccc1OC(F)(F)F)…`
CHEMBL5403127	Q7Z5P4	7.00	539.3 Da LogP 5.74 TPSA 97.1	2 viol.	✓ Clean	`[2H]C([2H])(c1ccccc1C(F)(F)F)n1c(C)nc2c(C)ccc(N…`
CHEMBL5403172	Q7Z5P4	7.00	487.3 Da LogP 4.06 TPSA 114.9	✓ Ro5	✓ Clean	`CC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(C…`
CHEMBL5403856	Q7Z5P4	7.00	539.3 Da LogP 5.31 TPSA 106.3	2 viol.	✓ Clean	`Cc1ccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c2c1NC(=O)c1…`
CHEMBL5405454	Q7Z5P4	7.00	458.3 Da LogP 4.85 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccc(F)cc3)c(=O)c12)c1cc(Cl)c…`
CHEMBL5405504	Q7Z5P4	7.00	490.3 Da LogP 5.36 TPSA 91.3	1 viol.	✓ Clean	`O=C(Nc1ncsc1C(=O)NCc1ccccc1C(F)(F)F)c1cc(Cl)c(O…`
CHEMBL5405884	Q7Z5P4	7.00	543.3 Da LogP 5.14 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1ccc(F)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)…`
CHEMBL5406249	Q7Z5P4	7.00	509.4 Da LogP 5.79 TPSA 97.1	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n([C@@H…`
CHEMBL5407026	Q7Z5P4	7.00	504.3 Da LogP 5.40 TPSA 91.3	2 viol.	✓ Clean	`O=C(Nc1ncsc1C(=O)NCCc1ccccc1C(F)(F)F)c1cc(Cl)c(…`
CHEMBL5407358	Q7Z5P4	7.00	500.3 Da LogP 5.17 TPSA 100.6	2 viol.	✓ Clean	`O=C(Nc1cccnc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c…`
CHEMBL5407748	Q7Z5P4	7.00	538.3 Da LogP 5.92 TPSA 93.5	2 viol.	✓ Clean	`Cc1ccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c2c1NC(=O)c1…`
CHEMBL5408341	Q7Z5P4	7.00	506.3 Da LogP 5.24 TPSA 100.6	2 viol.	✓ Clean	`O=C(Nc1ncsc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(…`
CHEMBL5409131	Q7Z5P4	7.00	527.3 Da LogP 4.44 TPSA 114.9	1 viol.	✓ Clean	`Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)…`
CHEMBL5409199	Q7Z5P4	7.00	525.3 Da LogP 5.00 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1c…`
CHEMBL5409271	Q7Z5P4	7.00	557.7 Da LogP 6.09 TPSA 97.1	2 viol.	✓ Clean	`Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O…`
CHEMBL5409499	Q7Z5P4	7.00	525.3 Da LogP 5.00 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccnc3OC(F)(F)F)c(=O)c12)c1c…`
CHEMBL5410205	Q7Z5P4	7.00	553.8 Da LogP 6.54 TPSA 87.7	2 viol.	✓ Clean	`O=C(Nc1cc(Cl)sc1C(=O)NCCc1ccccc1OC(F)(F)F)c1cc(…`
CHEMBL5411521	Q7Z5P4	7.00	538.3 Da LogP 6.17 TPSA 93.4	2 viol.	✓ Clean	`CC(c1ccccc1OC(F)(F)F)n1cnc2cccc(NC(=O)c3cc(Cl)c…`
CHEMBL5411931	Q7Z5P4	7.00	558.7 Da LogP 5.48 TPSA 110.0	2 viol.	✓ Clean	`Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O…`
CHEMBL5412096	Q7Z5P4	7.00	540.3 Da LogP 5.74 TPSA 97.1	2 viol.	✓ Clean	`[2H]C([2H])([2H])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O…`
CHEMBL5412141	Q7Z5P4	7.00	538.3 Da LogP 5.14 TPSA 110.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3cc…`
CHEMBL5412804	Q7Z5P4	7.00	573.3 Da LogP 6.37 TPSA 97.1	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3cc…`
CHEMBL5413196	Q7Z5P4	7.00	557.7 Da LogP 6.09 TPSA 97.1	2 viol.	✓ Clean	`Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O…`
CHEMBL5414301	Q7Z5P4	7.00	455.3 Da LogP 4.18 TPSA 104.2	✓ Ro5	✓ Clean	`Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)NCc1ccc…`
CHEMBL5415032	Q7Z5P4	7.00	525.3 Da LogP 5.00 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccc(OC(F)(F)F)c3)c(=O)c12)c…`
CHEMBL5415821	Q7Z5P4	7.00	534.3 Da LogP 6.41 TPSA 84.2	2 viol.	✓ Clean	`O=C(Nc1cccc2nc(C(F)(F)F)n(C3CC3c3ccccc3)c(=O)c1…`
CHEMBL5416441	Q7Z5P4	7.00	542.3 Da LogP 4.97 TPSA 110.0	1 viol.	✓ Clean	`Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)…`
CHEMBL5416475	Q7Z5P4	7.00	481.3 Da LogP 5.17 TPSA 97.1	1 viol.	✓ Clean	`O=C(Nc1cccc2ncn([C@@H]3CC[C@H]3c3ccccc3)c(=O)c1…`
CHEMBL5417715	Q7Z5P4	7.00	592.3 Da LogP 6.63 TPSA 93.5	2 viol.	✓ Clean	`O=C(Nc1cccc2nc(C(F)(F)F)n(Cc3ccccc3OC(F)(F)F)c(…`
CHEMBL5418089	Q7Z5P4	7.00	492.3 Da LogP 4.15 TPSA 117.1	✓ Ro5	✓ Clean	`O=C(Nc1scnc1C(=O)NCc1ncccc1C(F)(F)F)c1cc(Cl)c(O…`
CHEMBL5418415	Q7Z5P4	7.00	543.3 Da LogP 6.18 TPSA 84.2	2 viol.	✓ Clean	`[2H]C([2H])([2H])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O…`
CHEMBL5418907	Q7Z5P4	7.00	573.3 Da LogP 6.37 TPSA 97.1	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3nc…`
CHEMBL5419052	Q7Z5P4	7.00	606.3 Da LogP 6.94 TPSA 93.5	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cc…`
CHEMBL5419216	Q7Z5P4	7.00	487.3 Da LogP 4.86 TPSA 97.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3nc…`
CHEMBL5419894	Q7Z5P4	7.00	465.3 Da LogP 4.58 TPSA 108.0	✓ Ro5	✓ Clean	`N#Cc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4…`
CHEMBL5420097	Q7Z5P4	7.00	454.3 Da LogP 4.79 TPSA 91.3	✓ Ro5	✓ Clean	`Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c1C(=O)NCc1ccc…`
CHEMBL5420215	Q7Z5P4	7.00	518.4 Da LogP 4.11 TPSA 118.4	1 viol.	✓ Clean	`CS(=O)(=O)c1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O…`
CHEMBL5420561	Q7Z5P4	7.00	555.3 Da LogP 4.31 TPSA 115.4	1 viol.	✓ Clean	`Cn1c(=O)n(Cc2ccccc2OC(F)(F)F)c(=O)c2c(NC(=O)c3c…`
CHEMBL5421244	Q7Z5P4	7.00	476.7 Da LogP 4.15 TPSA 110.0	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(…`
CHEMBL5421316	Q7Z5P4	7.00	434.3 Da LogP 5.10 TPSA 84.2	1 viol.	✓ Clean	`CC(C)(C)CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)…`
CHEMBL5421460	Q7Z5P4	7.00	544.3 Da LogP 5.57 TPSA 97.1	2 viol.	✓ Clean	`[2H]C([2H])([2H])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O…`
CHEMBL5421584	Q7Z5P4	7.00	460.3 Da LogP 3.64 TPSA 110.0	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O…`
CHEMBL5422016	Q7Z5P4	7.00	574.3 Da LogP 5.76 TPSA 110.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3nc…`
CHEMBL5422285	Q7Z5P4	7.00	520.4 Da LogP 5.11 TPSA 102.0	2 viol.	✓ Clean	`Cn1ccc(-c2ccccc2Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c…`
CHEMBL5423086	Q7Z5P4	7.00	509.3 Da LogP 5.12 TPSA 97.1	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c12)c1…`
CHEMBL5423106	Q7Z5P4	7.00	476.7 Da LogP 4.15 TPSA 110.0	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ncccc3Cl)c(=O)c12)c1cc(Cl)c(…`
CHEMBL5424401	Q7Z5P4	7.00	570.3 Da LogP 6.62 TPSA 93.5	2 viol.	✓ Clean	`Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)…`
CHEMBL5425130	Q7Z5P4	7.00	541.3 Da LogP 4.30 TPSA 126.3	1 viol.	✓ Clean	`O=C(Nc1ccnc2[nH]c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)…`
CHEMBL5425384	Q7Z5P4	7.00	537.3 Da LogP 5.74 TPSA 97.1	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3cc…`
CHEMBL5425794	Q7Z5P4	7.00	458.3 Da LogP 4.85 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3cccc(F)c3)c(=O)c12)c1cc(Cl)c…`
CHEMBL5425997	Q7Z5P4	7.00	466.3 Da LogP 4.97 TPSA 91.3	✓ Ro5	✓ Clean	`O=C(Nc1ncsc1C(=O)NC1(c2ccc(F)cc2)CC1)c1cc(Cl)c(…`
CHEMBL5426094	Q7Z5P4	7.00	477.3 Da LogP 3.62 TPSA 122.0	✓ Ro5	✓ Clean	`Cn1nc(CNC(=O)c2ncsc2NC(=O)c2cc(Cl)c(O)c(Cl)n2)c…`
CHEMBL5426273	Q7Z5P4	7.00	409.3 Da LogP 5.12 TPSA 78.4	1 viol.	✓ Clean	`CC(C)(C)CCNC(=O)c1ccccc1NC(=O)c1cc(Cl)c(O)c(Cl)…`
CHEMBL5426835	Q7Z5P4	7.00	570.3 Da LogP 6.62 TPSA 93.5	2 viol.	✓ Clean	`Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)…`
CHEMBL5429968	Q7Z5P4	7.00	525.3 Da LogP 5.00 TPSA 106.3	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccc(OC(F)(F)F)cc3)c(=O)c12)c…`
CHEMBL5430396	Q7Z5P4	7.00	458.3 Da LogP 4.85 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccccc3F)c(=O)c12)c1cc(Cl)c(O…`
CHEMBL5436398	Q7Z5P4	7.00	480.4 Da LogP 5.78 TPSA 84.2	1 viol.	✓ Clean	`O=C(Nc1cccc2ncn([C@H]3CC[C@@H]3c3ccccc3)c(=O)c1…`
CHEMBL5438723	Q7Z5P4	7.00	518.4 Da LogP 5.17 TPSA 110.0	2 viol.	✓ Clean	`O=C(Nc1cccc2ncn(Cc3ccccc3-c3ccccn3)c(=O)c12)c1c…`
CHEMBL5438729	Q7Z5P4	7.00	559.3 Da LogP 5.15 TPSA 117.1	2 viol.	✓ Clean	`O=C(Nc1ccc(OCCO)cc1C(=O)NCc1ccccc1OC(F)(F)F)c1c…`

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
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…`
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@]…`
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…`
ZINC3861661	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@@]…`
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@@…`
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@]…`
ZINC58655571	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-n…`
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@@…`
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@@…`
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@@]…`
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@]…`
ZINC257345656	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC257345657	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC257345658	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC257345659	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC198754825	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c…`
ZINC96284849	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC519737	0.816	334.4 Da LogP 2.19 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc([C@@H](O)[C@H](CO)Oc2ccccc2OC)cc1OC`
ZINC519738	0.816	334.4 Da LogP 2.19 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc([C@@H](O)[C@@H](CO)Oc2ccccc2OC)cc1OC`
ZINC519739	0.816	334.4 Da LogP 2.19 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc([C@H](O)[C@H](CO)Oc2ccccc2OC)cc1OC`
ZINC519740	0.816	334.4 Da LogP 2.19 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc([C@H](O)[C@@H](CO)Oc2ccccc2OC)cc1OC`
ZINC144944720	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)O)c1n…`
ZINC96284850	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1…`
ZINC34114040	0.750	350.4 Da LogP 1.89 TPSA 97.6	✓ Ro5	✓ Clean	`COc1ccccc1O[C@H](CO)[C@H](O)c1cc(OC)c(O)c(OC)c1`
ZINC95639160	0.750	350.4 Da LogP 1.89 TPSA 97.6	✓ Ro5	✓ Clean	`COc1ccccc1O[C@@H](CO)[C@H](O)c1cc(OC)c(O)c(OC)c1`
ZINC95639161	0.750	350.4 Da LogP 1.89 TPSA 97.6	✓ Ro5	✓ Clean	`COc1ccccc1O[C@@H](CO)[C@@H](O)c1cc(OC)c(O)c(OC)…`
ZINC95639162	0.750	350.4 Da LogP 1.89 TPSA 97.6	✓ Ro5	✓ Clean	`COc1ccccc1O[C@H](CO)[C@@H](O)c1cc(OC)c(O)c(OC)c1`
ZINC64859622	0.731	409.9 Da LogP 3.35 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC196731442	0.725	290.3 Da LogP 1.87 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccccc1O[C@@H](CO)[C@H](O)c1ccc(O)cc1`
ZINC196731458	0.725	290.3 Da LogP 1.87 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccccc1O[C@H](CO)[C@H](O)c1ccc(O)cc1`
ZINC196731468	0.725	290.3 Da LogP 1.87 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccccc1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1`
ZINC196731476	0.725	290.3 Da LogP 1.87 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccccc1O[C@H](CO)[C@@H](O)c1ccc(O)cc1`

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.