Protein profile

PA3679

hypothetical protein

Genome: NC_002516.2

Gene: PA3679 Structure source: AlphaFold UniProt Q9HXW1

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Amino acids 425

Annotations 4

Features 27

PDB binders 40

Druggability 0.9

Overview

Basic information about this protein and its source genome.

Accession: PA3679
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3679
Status: annotated
Amino acids: 425
Structure source: AlphaFold

GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring. GO:0005506 Binding to an iron (Fe) ion. GO:0004497 Catalysis of the incorporation of one atom of molecular oxygen (O2) into the substrate and the reduction of the other atom of O2 to water. GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.662
Human E-value: 8.22e-07
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 0.9

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring.
GO:0005506 Binding to an iron (Fe) ion.
GO:0004497 Catalysis of the incorporation of one atom of molecular oxygen (O2) into the substrate and the reduction of the other atom of O2 to water.
GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
25	424	SUPERFAMILY	SSF48264	Cytochrome P450
25	424	InterPro	IPR036396	Cytochrome P450 superfamily
375	398	PRINTS	PR00463	E-class P450 group I signature
375	398	InterPro	IPR002401	Cytochrome P450, E-class, group I
249	275	PRINTS	PR00463	E-class P450 group I signature
249	275	InterPro	IPR002401	Cytochrome P450, E-class, group I
291	309	PRINTS	PR00463	E-class P450 group I signature
291	309	InterPro	IPR002401	Cytochrome P450, E-class, group I
332	356	PRINTS	PR00463	E-class P450 group I signature
332	356	InterPro	IPR002401	Cytochrome P450, E-class, group I
365	375	PRINTS	PR00463	E-class P450 group I signature
365	375	InterPro	IPR002401	Cytochrome P450, E-class, group I
292	303	PRINTS	PR00385	P450 superfamily signature
292	303	InterPro	IPR001128	Cytochrome P450
240	257	PRINTS	PR00385	P450 superfamily signature
240	257	InterPro	IPR001128	Cytochrome P450
375	386	PRINTS	PR00385	P450 superfamily signature
375	386	InterPro	IPR001128	Cytochrome P450
366	375	PRINTS	PR00385	P450 superfamily signature
366	375	InterPro	IPR001128	Cytochrome P450
53	424	PANTHER	PTHR24305	CYTOCHROME P450
368	377	ProSitePatterns	PS00086	Cytochrome P450 cysteine heme-iron ligand signature.
368	377	InterPro	IPR017972	Cytochrome P450, conserved site
14	425	Gene3D	G3DSA:1.10.630.10	Cytochrome P450
14	425	InterPro	IPR036396	Cytochrome P450 superfamily
228	398	Pfam	PF00067	Cytochrome P450
228	398	InterPro	IPR001128	Cytochrome P450

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 PA3679	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				0.9
2				0.482

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
0PY	6JZS	P14779	79.1 Da LogP 1.08 TPSA 12.9	✓ Ro5	✓ Clean	`c1ccncc1`
140	1JPZ	P14779	313.5 Da LogP 4.67 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCC(=O)O`
1C6	4KEW	P14779	329.4 Da LogP 3.88 TPSA 60.0	✓ Ro5	✓ Clean	`Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC`
5KK	5E78	P14779	286.4 Da LogP -3.10 TPSA 78.7	1 viol.	✓ Clean	`C1CNCN2CNCCNCN(CN1)CNCCNC2`
6VP	7Y9L	P14779	164.1 Da LogP 1.17 TPSA 87.2	✓ Ro5	✓ Clean	`c1cc(c(cc1[N+](=O)[O-])C#N)O`
87X	5XHJ	P14779	184.3 Da LogP 3.21 TPSA 37.3	✓ Ro5	✓ Clean	`C1CCC(CC1)CCCCC(=O)O`
BWX	6JO1	P14779	353.5 Da LogP 3.80 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H](c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2…`
C5R	6JS8	P14779	486.7 Da LogP 6.11 TPSA 82.2	1 viol.	✓ Clean	`CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=…`
CMO	6K9S	P14779	28.0 Da LogP -0.04 TPSA 19.9	✓ Ro5	✓ Clean	`[C-]#[O+]`
D0F	6K3Q	P14779	400.5 Da LogP 3.15 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O…`
D0L	6K58	P14779	360.5 Da LogP 3.23 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O`
DTT	5E9Z	P14779	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
EPM	1ZO9	P14779	387.6 Da LogP 5.79 TPSA 66.4	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O`
FJQ	6H1L	F2Q7T0	387.7 Da LogP 5.86 TPSA 27.1	1 viol.	✓ Clean	`c1cc(c(cc1Cl)Cl)[C@H](Cn2ccnc2)OCc3ccsc3Cl`
H5J	7Y9J	P14779	164.1 Da LogP 1.74 TPSA 69.2	✓ Ro5	✓ Clean	`c1cc2c(cc1N(=O)=O)cno2`
JDJ	6MCW	Q603T8	558.8 Da LogP 3.89 TPSA 94.1	1 viol.	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCC…`
LDP	4DUB	P14779	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
LEH	3BEN	P14779	379.5 Da LogP 4.40 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1`
MNH	5ZIS	P14779	615.6 Da LogP 3.69 TPSA 90.5	1 viol.	✓ Clean	`Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c1CCC(=O…`
MYT	4ZF8	P14779	226.3 Da LogP 2.64 TPSA 42.9	✓ Ro5	✓ Clean	`CC(C)(c1cccnc1)C(=O)c2cccnc2`
OPF	6L1A	P14779	374.5 Da LogP 2.76 TPSA 86.7	✓ Ro5	✓ Clean	`CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(…`
PAM	1FAG	P14779	254.4 Da LogP 5.33 TPSA 37.3	1 viol.	✓ Clean	`CCCCCC\C=C/CCCCCCCC(=O)O`
PHQ	5XA3	P14779	170.6 Da LogP 2.56 TPSA 26.3	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)Cl`
PLM	4ZFB	P14779	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
PP9	5E9Z	P14779	562.7 Da LogP 7.50 TPSA 132.0	2 viol.	✓ Clean	`Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c…`
SRO	4DUE	P14779	176.2 Da LogP 1.37 TPSA 62.0	✓ Ro5	✓ Clean	`c1cc2c(cc1O)c(c[nH]2)CCN`
SRT	1N97	Q746J6	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@H](C(=O)O)O)(C(=O)O)O`
SYN	4HGH	P14779	104.2 Da LogP 2.33 TPSA 0.0	✓ Ro5	✓ Clean	`C=Cc1ccccc1`
TDZ	6HN8	P14779	441.5 Da LogP 4.37 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@…`
TES	5OG9	P14779	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(…`
TLA	6H1L	F2Q7T0	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
TPF	6H1S	P14779	306.3 Da LogP 0.74 TPSA 81.7	✓ Ro5	✓ Clean	`c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O`
VOR	6H1O	P14779	349.3 Da LogP 2.18 TPSA 76.7	✓ Ro5	✓ Clean	`C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F…`
W06	5B2U	P14779	500.3 Da LogP 4.38 TPSA 82.2	1 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(…`
W09	3WSP	P14779	650.3 Da LogP 6.29 TPSA 82.2	2 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(…`
W0T	5B2X	P14779	550.3 Da LogP 5.02 TPSA 82.2	2 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(…`
W10	5B2Y	P14779	700.3 Da LogP 6.92 TPSA 82.2	2 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(…`
W1Z	5B2W	P14779	800.3 Da LogP 8.20 TPSA 82.2	2 viol.	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(…`
WAA	6JLV	P14779	488.7 Da LogP 6.42 TPSA 82.2	1 viol.	✓ Clean	`CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3…`
YIC	6L1B	P14779	400.5 Da LogP 3.15 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=…`

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
CHEMBL5279173	Q9Y6A2	9.00	374.4 Da LogP 2.75 TPSA 79.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL5288661	Q9Y6A2	8.62	406.9 Da LogP 4.61 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)ccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL5276973	Q9Y6A2	8.57	386.5 Da LogP 4.27 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)…`
CHEMBL5282804	Q9Y6A2	8.37	373.5 Da LogP 3.35 TPSA 66.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL5271033	Q9Y6A2	8.36	386.5 Da LogP 4.27 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c(-c2ccncc2)…`
CHEMBL5269674	Q9Y6A2	8.33	402.5 Da LogP 3.97 TPSA 62.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccncc2)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2…`
CHEMBL4547685	Q9Y6A2	8.31	360.5 Da LogP 2.91 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1cnc(-c2ccncc2N2CCC(C(=O)N3CC(F)C3)CC2)s1`
CHEMBL5289771	Q9Y6A2	8.31	400.5 Da LogP 4.58 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccncc2C)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2…`
CHEMBL4587543	Q9Y6A2	8.27	354.4 Da LogP 3.12 TPSA 49.3	✓ Ro5	✓ Clean	`CN(C(=O)C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)C1CC1`
CHEMBL5284673	Q9Y6A2	8.21	390.5 Da LogP 4.10 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cc(F)ccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL4517530	Q9Y6A2	8.16	408.3 Da LogP 2.43 TPSA 54.3	✓ Ro5	✓ Clean	`O=C(C1CCN(c2cnccc2-n2cc(Br)cn2)CC1)N1CC(F)C1`
CHEMBL4522732	Q9Y6A2	8.15	343.4 Da LogP 1.97 TPSA 54.3	✓ Ro5	✓ Clean	`Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)C3)CC2)c1`
CHEMBL5093928	Q9Y6A2	8.14	328.4 Da LogP 2.59 TPSA 49.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cncnc2-c2ccc(F)cc2)CC1`
CHEMBL4298172	Q9Y6A2	8.13	373.5 Da LogP 3.35 TPSA 66.3	✓ Ro5	✓ Clean	`O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL4521254	Q9Y6A2	8.13	403.9 Da LogP 2.77 TPSA 63.5	✓ Ro5	✓ Clean	`CN(C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1)C1CCOCC1`
CHEMBL5275089	Q9Y6A2	8.11	386.5 Da LogP 4.27 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1cccc(-c2ccncc2)c1C(=O)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL5275183	Q9Y6A2	8.10	372.5 Da LogP 3.96 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1`
CHEMBL4594072	Q9Y6A2	8.09	321.4 Da LogP 3.24 TPSA 45.2	✓ Ro5	✓ Clean	`O=C(NC1CC1)C1CCN(c2cnccc2-c2ccccc2)CC1`
CHEMBL4532699	Q9Y6A2	8.07	313.4 Da LogP 1.88 TPSA 54.3	✓ Ro5	✓ Clean	`Cc1cnn(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)c1`
CHEMBL4558147	Q9Y6A2	8.06	358.4 Da LogP 2.68 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1`
CHEMBL4527933	Q9Y6A2	8.02	378.3 Da LogP 2.33 TPSA 54.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cnccc2-n2cc(Br)cn2)CC1`
CHEMBL4587383	Q9Y6A2	8.00	369.4 Da LogP 2.54 TPSA 54.3	✓ Ro5	✓ Clean	`O=C(C1CCN(c2cnccc2-n2cc(C3CC3)cn2)CC1)N1CC(F)C1`
CHEMBL4538165	Q9Y6A2	7.92	339.4 Da LogP 2.45 TPSA 54.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cnccc2-n2cc(C3CC3)cn2)CC1`
CHEMBL5083867	Q9Y6A2	7.92	330.5 Da LogP 2.82 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1cnc(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)s1`
CHEMBL5195220	Q9Y6A2	7.89	633.7 Da LogP -0.38 TPSA 230.3	3 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[…`
CHEMBL5076011	Q9Y6A2	7.85	324.4 Da LogP 2.84 TPSA 49.3	✓ Ro5	✓ Clean	`CCN(C)C(=O)C1CCN(c2cncnc2-c2ccccc2)CC1`
CHEMBL4537955	Q9Y6A2	7.80	372.4 Da LogP 3.07 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@@H](F…`
CHEMBL5082831	Q9Y6A2	7.80	310.4 Da LogP 2.45 TPSA 49.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cncnc2-c2ccccc2)CC1`
CHEMBL5286208	Q9Y6A2	7.80	386.5 Da LogP 4.12 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(Cc3ccccc3)C(O)C2)…`
CHEMBL4538659	Q9Y6A2	7.77	440.5 Da LogP 3.43 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cnn(-c2ccncc2N2CCN(C(=O)N(CCF)Cc3ccc(F)cc3)C…`
CHEMBL4578812	Q9Y6A2	7.77	389.9 Da LogP 2.38 TPSA 63.5	✓ Ro5	✓ Clean	`CN(C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1)[C@@H]1C…`
CHEMBL5274224	Q9Y6A2	7.77	404.5 Da LogP 4.41 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccncc2F)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2…`
CHEMBL4568019	Q9Y6A2	7.72	363.8 Da LogP 2.32 TPSA 54.3	✓ Ro5	✓ Clean	`O=C(C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1)N1CC(F)C1`
CHEMBL4522699	Q9Y6A2	7.70	372.4 Da LogP 3.07 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@H](F)…`
CHEMBL5893119	Q9Y6A2	7.70	389.9 Da LogP 1.74 TPSA 81.1	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCOC1Cc1cnccc1-n1cc(Cl)cn1)C1CCNCC1`
CHEMBL5269081	Q9Y6A2	7.68	373.5 Da LogP 3.35 TPSA 66.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1-c1ccncc1)N1CCC(O)(Cc2ccccn2)CC1`
CHEMBL4580834	Q9Y6A2	7.62	333.8 Da LogP 2.23 TPSA 54.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1`
CHEMBL5087082	Q9Y6A2	7.55	358.4 Da LogP 4.00 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)C1CCN(c2cncnc2-c2ccccc2)CC1`
CHEMBL5272679	Q9Y6A2	7.44	374.4 Da LogP 2.75 TPSA 79.2	✓ Ro5	✓ Clean	`O=C(c1ccccc1-c1ccncn1)N1CCC(O)(Cc2ccccn2)CC1`
CHEMBL4561003	Q9Y6A2	7.36	322.4 Da LogP 2.64 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(NC1CC1)C1CCN(c2cncnc2-c2ccccc2)CC1`
CHEMBL5083692	Q9Y6A2	7.32	299.4 Da LogP 1.57 TPSA 54.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cnccc2-n2cccn2)CC1`
C3S	Q9Y6A2	7.30	466.7 Da LogP 7.22 TPSA 63.6	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`
CHEMBL4555625	Q9Y6A2	7.28	322.4 Da LogP 2.74 TPSA 48.5	✓ Ro5	✓ Clean	`O=C(NC1CC1)N1CCN(c2cnccc2-c2ccccc2)CC1`
CHEMBL5094350	Q9Y6A2	7.24	310.4 Da LogP 2.50 TPSA 58.1	✓ Ro5	✓ Clean	`CCNC(=O)C1CCN(c2cncnc2-c2ccccc2)CC1`
CHEMBL5285548	Q9Y6A2	7.22	293.4 Da LogP 3.42 TPSA 45.6	✓ Ro5	✓ Clean	`Cc1ccccc1C1=NN(C(=O)c2ccncc2)C(C)(C)C1`
CHEMBL5082660	Q9Y6A2	7.19	367.4 Da LogP 2.59 TPSA 54.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cnccc2-n2cc(C(F)(F)F)cn2)CC1`
CHEMBL5080231	Q9Y6A2	7.17	310.4 Da LogP 2.45 TPSA 49.3	✓ Ro5	✓ Clean	`CN(C)C(=O)C1CCN(c2cnccc2-c2ccccn2)CC1`
CHEMBL5085981	Q9Y6A2	7.14	296.4 Da LogP 2.11 TPSA 58.1	✓ Ro5	✓ Clean	`CNC(=O)C1CCN(c2cncnc2-c2ccccc2)CC1`
CHEMBL5074135	Q9Y6A2	7.13	314.4 Da LogP 4.31 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(NC1CC1)c1ccc(-c2cnccc2-c2ccccc2)cc1`
CHEMBL5282243	Q9Y6A2	7.13	400.5 Da LogP 4.92 TPSA 42.4	✓ Ro5	✓ Clean	`COC1(Cc2ccccc2)CCN(C(=O)c2cc(C)ccc2-c2ccncc2)CC1`
CHEMBL5267408	Q9Y6A2	7.05	385.5 Da LogP 3.54 TPSA 53.5	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccncc2)c(C(=O)N2CCN(Cc3ccccc3)C(=O)C2…`
CHEMBL5288871	Q9Y6A2	7.03	371.5 Da LogP 4.02 TPSA 36.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccncc2)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1`
CHEMBL5269664	Q9Y6A2	7.00	374.4 Da LogP 2.75 TPSA 79.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccn2)CC1`
CHEMBL5186695	Q9Y6A2	6.97	633.7 Da LogP -0.38 TPSA 230.3	3 viol.	Alert	`O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL5288993	Q9Y6A2	6.96	370.5 Da LogP 5.15 TPSA 33.2	1 viol.	✓ Clean	`Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1`
CHEMBL5275961	Q9Y6A2	6.89	386.5 Da LogP 4.27 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1-c1ccncc1`
CHEMBL5086659	Q9Y6A2	6.80	322.4 Da LogP 2.64 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(NC1CC1)C1CCN(c2cnccc2-c2ccccn2)CC1`
CHEMBL5206380	Q9Y6A2	6.59	633.7 Da LogP -0.38 TPSA 230.3	3 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)NCCCNCCCCNC(=O)CCc1ccc(…`
CHEMBL5266978	Q9Y6A2	6.46	335.3 Da LogP 2.58 TPSA 65.8	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F`
CHEMBL260374	Q9Y6A2	6.37	292.5 Da LogP 2.80 TPSA 44.0	✓ Ro5	✓ Clean	`S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1`
CHEMBL5291094	Q9Y6A2	6.27	324.4 Da LogP 3.43 TPSA 53.4	✓ Ro5	✓ Clean	`CCC1(O)CCN(C(=O)c2cc(C)ccc2-c2ccncc2)CC1`
CLR	Q9Y6A2	6.17	386.7 Da LogP 7.39 TPSA 20.2	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`
CHEMBL223228	Q9Y6A2	6.10	315.7 Da LogP 4.07 TPSA 38.3	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1`
CHEMBL5074319	Q9Y6A2	6.02	321.4 Da LogP 3.80 TPSA 45.2	✓ Ro5	✓ Clean	`O=C(NC1CC1)N1CCC(c2cnccc2-c2ccccc2)CC1`

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
ZINC100110331	1.000	275.4 Da LogP 2.67 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H](CCSC)C(=O)O`
ZINC11592545	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@…`
ZINC11592754	1.000	349.3 Da LogP 2.18 TPSA 76.7	✓ Ro5	✓ Clean	`C[C@@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F`
ZINC11592755	1.000	349.3 Da LogP 2.18 TPSA 76.7	✓ Ro5	✓ Clean	`C[C@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F`
ZINC118912393	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC12404016	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@…`
ZINC12494147	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC12496215	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC13603907	1.000	329.4 Da LogP 3.88 TPSA 60.0	✓ Ro5	✓ Clean	`COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1`
ZINC14864	1.000	349.3 Da LogP 2.18 TPSA 76.7	✓ Ro5	✓ Clean	`C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F`
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`
ZINC1547139856	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H…`
ZINC1579310	1.000	275.4 Da LogP 2.67 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC1682242	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@H](O)[…`
ZINC1728	1.000	226.3 Da LogP 2.64 TPSA 42.9	✓ Ro5	✓ Clean	`CC(C)(C(=O)c1cccnc1)c1cccnc1`
ZINC18097	1.000	315.7 Da LogP 4.07 TPSA 38.3	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O1`
ZINC1857588554	1.000	313.4 Da LogP 1.88 TPSA 54.3	✓ Ro5	✓ Clean	`Cc1cnn(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)c1`
ZINC19324948	1.000	286.4 Da LogP -3.10 TPSA 78.7	1 viol.	✓ Clean	`C1CNCN2CNCCNCN(CN1)CNCCNC2`
ZINC2020233	1.000	315.7 Da LogP 4.07 TPSA 38.3	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1`
ZINC2023371	1.000	229.3 Da LogP 2.33 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)NCC(=O)O`
ZINC2030966	1.000	294.4 Da LogP 3.79 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1`
ZINC205638712	1.000	373.5 Da LogP 3.35 TPSA 66.3	✓ Ro5	✓ Clean	`O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1`
ZINC238901809	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC238901810	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC28539109	1.000	257.4 Da LogP 3.11 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)NCC(=O)O`
ZINC28539161	1.000	331.5 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O`
ZINC3075376	1.000	201.3 Da LogP 1.55 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)NCC(=O)O`
ZINC3875071	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@…`
ZINC3983870	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC3983872	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC39949190	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@…`
ZINC4538008	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC500966	1.000	335.3 Da LogP 2.58 TPSA 65.8	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F`
ZINC500967	1.000	335.3 Da LogP 2.58 TPSA 65.8	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F`
ZINC64633397	1.000	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC6482659	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC6482817	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC71788297	1.000	285.4 Da LogP 3.89 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)NCC(=O)O`
ZINC83315	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC83317	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC842	1.000	349.3 Da LogP 2.18 TPSA 76.7	✓ Ro5	✓ Clean	`C[C@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F`
ZINC85589911	1.000	243.3 Da LogP 2.72 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)NCC(=O)O`
ZINC8602992	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H…`
ZINC8689962	1.000	313.5 Da LogP 4.67 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCC(=O)O`
ZINC968276	1.000	441.5 Da LogP 4.37 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC…`
ZINC968277	1.000	441.5 Da LogP 4.37 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@@H]3S…`
ZINC968278	1.000	441.5 Da LogP 4.37 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(…`
ZINC968279	1.000	441.5 Da LogP 4.37 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H]3SC…`

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.