Protein profile

PA0421

hypothetical protein

Genome: NC_002516.2

Gene: PA0421 Structure source: AlphaFold UniProt Q9I692

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Amino acids 496

Annotations 4

Features 22

PDB binders 14

Druggability 0.757

Overview

Basic information about this protein and its source genome.

Accession: PA0421
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0421
Status: annotated
Amino acids: 496
Structure source: AlphaFold

1.13.12.3

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:0050361 Catalysis of the reaction: L-tryptophan + O2 = CO2 + H2O + indole-3-acetamide. GO:0009851 The chemical reactions and pathways resulting in the formation of auxins, plant hormones that regulate aspects of plant growth.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.07
Human E-value: 4.55e-12
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 0.757

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1.13.12.3

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.
GO:0050361 Catalysis of the reaction: L-tryptophan + O2 = CO2 + H2O + indole-3-acetamide.
GO:0009851 The chemical reactions and pathways resulting in the formation of auxins, plant hormones that regulate aspects of plant growth.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 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.
24	496	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	21	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
29	457	PANTHER	PTHR10742	FLAVIN MONOAMINE OXIDASE
24	459	Gene3D	G3DSA:3.50.50.60	-
24	459	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
26	456	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
26	456	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
37	452	Pfam	PF01593	Flavin containing amine oxidoreductase
37	452	InterPro	IPR002937	Amine oxidase
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
29	48	PRINTS	PR00757	Flavin-containing amine oxidase signature
29	48	InterPro	IPR001613	Flavin amine oxidase
403	425	PRINTS	PR00757	Flavin-containing amine oxidase signature
403	425	InterPro	IPR001613	Flavin amine oxidase
434	451	PRINTS	PR00757	Flavin-containing amine oxidase signature
434	451	InterPro	IPR001613	Flavin amine oxidase
297	401	SUPERFAMILY	SSF54373	FAD-linked reductases, C-terminal domain
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.

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 PA0421	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				0.757
2				0.232

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.

164 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
3PL	2XFU	P27338	134.2 Da LogP 1.82 TPSA 17.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CCC=O`
C15	2VZ2	P27338	336.6 Da LogP 4.26 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
DCX	2Z5Y	P21397	218.3 Da LogP 4.75 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCP(=O)(C)C`
E8Z	6FVZ	P27338	293.3 Da LogP 3.66 TPSA 59.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1C)NC(=O)C2=COc3ccccc3C2=O`
FA8	2XFU	P27338	787.6 Da LogP -2.07 TPSA 356.1	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@H]3N2)C[C@@H](…`
LDA	1OJD	P27338	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
MBT	3ZYX	P27338	284.4 Da LogP 3.86 TPSA 19.4	✓ Ro5	✓ Clean	`CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C`
MFG	2VZ2	P27338	177.2 Da LogP 2.96 TPSA 23.9	✓ Ro5	✓ Clean	`[H]/N=C/C(=C)CCc1ccc(cc1)F`
P1B	4A79	P27338	356.4 Da LogP 3.16 TPSA 68.3	✓ Ro5	✓ Clean	`CCc1ccc(nc1)CCOc2ccc(cc2)C[C@@H]3C(=O)NC(=O)S3`
PJW	6YT2	P27338	280.1 Da LogP 3.41 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)-c3ccccc3I2`
PNZ	2C70	P27338	152.2 Da LogP 1.05 TPSA 69.2	✓ Ro5	✓ Clean	`c1cc(ccc1CN)[N+](=O)[O-]`
RGZ	4A7A	P27338	357.4 Da LogP 2.49 TPSA 71.5	✓ Ro5	✓ Clean	`CN(CCOc1ccc(cc1)C[C@@H]2C(=O)NC(=O)S2)c3ccccn3`
XCG	2XCG	P27338	184.2 Da LogP 2.82 TPSA 41.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(o2)c3[nH]ccn3`
ZON	3PO7	P27338	212.2 Da LogP 0.62 TPSA 86.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(no2)CS(=O)(=O)N`

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
CHEMBL2178425	P21398	11.00	405.5 Da LogP 3.97 TPSA 68.5	✓ Ro5	✓ Clean	`CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)s1`
CHEMBL2178984	P21398	10.96	444.9 Da LogP 3.44 TPSA 88.8	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)CSC3c3ccc(Cl)cc3)…`
CHEMBL2178990	P21398	10.96	306.4 Da LogP 2.82 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OCc3nnc(S)s3)ccc12`
CHEMBL2178986	P21398	10.95	248.2 Da LogP 0.47 TPSA 94.6	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OCC(=O)NN)ccc12`
CHEMBL2178988	P21398	10.92	290.3 Da LogP 2.35 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OCc3nnc(S)o3)ccc12`
CHEMBL348961	P27338	10.85	322.3 Da LogP 3.72 TPSA 52.1	✓ Ro5	Alert	`Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O`
CHEMBL972	P27338	10.77	187.3 Da LogP 2.18 TPSA 3.2	✓ Ro5	✓ Clean	`C#CCN(C)[C@H](C)Cc1ccccc1`
CHEMBL2022927	P19643	10.60	394.4 Da LogP 2.97 TPSA 102.9	✓ Ro5	✓ Clean	`C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=…`
CHEMBL209413	P21397	10.00	356.3 Da LogP 4.38 TPSA 52.1	✓ Ro5	Alert	`COc1ccc2c(c1)-c1nnc(-c3cccc(C(F)(F)F)c3)cc1C2=O`
CHEMBL2333930	P27338	9.89	546.2 Da LogP 8.09 TPSA 37.4	2 viol.	✓ Clean	`C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl…`
CHEMBL4129303	P27338	9.87	315.2 Da LogP 4.53 TPSA 30.2	✓ Ro5	✓ Clean	`Cc1ccc2oc(=O)c(-c3cccc(Br)c3)cc2c1`
CHEMBL3319256	P27338	9.77	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL3319268	P27338	9.64	305.2 Da LogP 4.73 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1`
CHEMBL3319244	P27338	9.59	306.2 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1`
CHEMBL1929421	P21397	9.57	443.6 Da LogP 5.31 TPSA 20.6	1 viol.	✓ Clean	`C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C`
CHEMBL3319272	P27338	9.57	290.2 Da LogP 4.62 TPSA 41.0	✓ Ro5	✓ Clean	`Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl`
CHEMBL3319247	P27338	9.54	289.7 Da LogP 3.61 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(F)c1)c1ccc2[nH]ncc2c1`
CHEMBL4061639	P27338	9.54	303.7 Da LogP 3.62 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21`
CHEMBL3317469	P27338	9.52	289.7 Da LogP 3.61 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1`
CHEMBL1835228	P27338	9.51	250.3 Da LogP 4.08 TPSA 30.2	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1`
CHEMBL414637	P27338	9.50	258.2 Da LogP 3.54 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1CCc2cc(OCCCC(F)(F)F)ccc21`
CHEMBL4861804	P27338	9.46	321.5 Da LogP 4.54 TPSA 12.0	✓ Ro5	✓ Clean	`C#CCNC1CCc2c(SCCc3cccc(C)c3)cccc21`
CHEMBL3359944	P27338	9.43	349.2 Da LogP 4.81 TPSA 39.4	✓ Ro5	✓ Clean	`O=c1cc(CCCl)c2ccc(OCc3cccc(Cl)c3)cc2o1`
CHEMBL5407170	P27338	9.43	272.3 Da LogP 3.26 TPSA 35.5	✓ Ro5	✓ Clean	`O=C1CCc2ccc(OCc3ccccc3F)cc2O1`
CHEMBL5178014	P21397	9.40	401.9 Da LogP 3.41 TPSA 73.8	✓ Ro5	✓ Clean	`C#CCN(C)CCCOc1cc(NCc2ccc(C(=O)NO)cc2)ccc1Cl`
CHEMBL5196906	Q8BW75	9.40	229.7 Da LogP 2.22 TPSA 35.2	✓ Ro5	✓ Clean	`Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1`
E92	P27338	9.40	299.7 Da LogP 3.70 TPSA 59.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl`
CHEMBL2391742	P27338	9.34	308.3 Da LogP 3.95 TPSA 35.5	✓ Ro5	✓ Clean	`O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21`
CHEMBL3319273	P27338	9.34	304.2 Da LogP 4.63 TPSA 30.2	✓ Ro5	✓ Clean	`Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL4104691	P27338	9.32	364.2 Da LogP 4.24 TPSA 56.2	✓ Ro5	✓ Clean	`COCCn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL274029	P19643	9.30	204.2 Da LogP 2.42 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc2c(C)c(C)c(=O)oc2c1`
CHEMBL4068321	P27338	9.30	331.2 Da LogP 4.13 TPSA 39.4	✓ Ro5	✓ Clean	`O=c1ccc2ccc(OCc3ccc(Br)cc3)cc2o1`
CHEMBL4450595	P27338	9.30	306.2 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(Cl)c1`
CHEMBL4466571	P27338	9.24	348.2 Da LogP 4.74 TPSA 39.4	✓ Ro5	✓ Clean	`COCCn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL4539722	P27338	9.24	291.1 Da LogP 4.02 TPSA 53.9	✓ Ro5	✓ Clean	`Clc1cc(/N=C/c2ccc3[nH]ncc3c2)cnc1Cl`
CHEMBL3121793	P27338	9.23	328.3 Da LogP 3.30 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)c1cc2ccc(OCc3cccc(F)c3)cc2oc1=O`
CHEMBL1939851	P21398	9.22	224.3 Da LogP 1.48 TPSA 43.7	✓ Ro5	✓ Clean	`CCn1ccc(N2C[C@H](COC)OC2=O)c1`
CHEMBL3319257	P27338	9.19	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1`
CHEMBL1256153	P21397	9.15	260.3 Da LogP 2.87 TPSA 43.1	✓ Ro5	✓ Clean	`c1ccc(Cc2nc3ccccc3n3cnnc23)cc1`
CHEMBL5174789	P27338	9.15	401.5 Da LogP 4.86 TPSA 39.5	✓ Ro5	✓ Clean	`COc1cccc(Cn2ccc3c(N4CCC(OC)CC4)nc4ccccc4c32)c1`
CHEMBL3415804	P21397	9.14	265.3 Da LogP 1.01 TPSA 91.0	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccoc1.O=C(O)C(=O)O`
CHEMBL1835231	P27338	9.13	345.2 Da LogP 4.54 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1Br`
CHEMBL3121791	P27338	9.11	256.3 Da LogP 3.28 TPSA 39.4	✓ Ro5	✓ Clean	`C#CCCCCOc1ccc2c(C)cc(=O)oc2c1`
CHEMBL1939853	P21398	9.10	235.2 Da LogP 2.14 TPSA 83.2	✓ Ro5	Alert	`CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1`
CHEMBL274513	P19643	9.10	311.3 Da LogP 3.85 TPSA 65.5	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cc(C4CC4)on3)cc2oc1=O`
CHEMBL4079843	P27338	9.10	379.6 Da LogP 5.10 TPSA 39.4	1 viol.	✓ Clean	`Cc1c(Cl)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12`
CHEMBL5209131	P27338	9.10	405.9 Da LogP 5.51 TPSA 30.3	1 viol.	✓ Clean	`COC1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1`
CHEMBL570731	P27338	9.10	266.3 Da LogP 3.78 TPSA 39.4	✓ Ro5	✓ Clean	`COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1`
CHEMBL1651055	P21397	9.08	261.3 Da LogP 3.45 TPSA 39.2	✓ Ro5	✓ Clean	`COc1cc2c3c(nccc3c1)-c1ccccc1C2=O`
CHEMBL4567537	P27338	9.08	273.7 Da LogP 4.11 TPSA 41.0	✓ Ro5	✓ Clean	`Fc1cc(/N=C/c2ccc3[nH]ncc3c2)ccc1Cl`
CHEMBL3121865	P27338	9.06	304.3 Da LogP 3.54 TPSA 65.7	✓ Ro5	✓ Clean	`CCCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1`
CHEMBL18966	P19643	9.05	294.3 Da LogP 4.30 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1`
CHEMBL19004	P19643	9.05	330.4 Da LogP 3.96 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O`
CHEMBL4097867	P27338	9.05	345.2 Da LogP 4.44 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OCc3ccc(Br)cc3)ccc12`
CHEMBL592976	P19643	9.05	265.4 Da LogP 2.68 TPSA 41.3	✓ Ro5	✓ Clean	`NC(=S)N1NC2=C(CCCC2)C1c1cccs1`
CHEMBL460599	P21398	9.04	292.4 Da LogP 3.87 TPSA 36.1	✓ Ro5	✓ Clean	`CN(CCCc1ccccc1)C(=O)c1cc2ccccc2[nH]1`
CHEMBL4449231	P27338	9.03	273.7 Da LogP 4.11 TPSA 41.0	✓ Ro5	✓ Clean	`Fc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl`
CHEMBL596453	P19643	9.02	249.3 Da LogP 2.21 TPSA 54.4	✓ Ro5	✓ Clean	`NC(=S)N1NC2=C(CCCC2)C1c1ccco1`
CHEMBL1938411	P21398	9.00	236.3 Da LogP 1.65 TPSA 43.7	✓ Ro5	✓ Clean	`C=CCn1ccc(N2C[C@H](COC)OC2=O)c1`
CHEMBL212501	P21398	9.00	432.4 Da LogP 2.84 TPSA 118.6	✓ Ro5	✓ Clean	`O=C(NCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O`
CHEMBL375966	P21398	9.00	220.3 Da LogP 3.74 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1`
CHEMBL462097	P21398	9.00	264.4 Da LogP 3.84 TPSA 19.0	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)Cc1cc2ccccc2[nH]1`
CHEMBL4748517	P21397	9.00	461.9 Da LogP 4.63 TPSA 77.0	✓ Ro5	✓ Clean	`COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc…`
CHEMBL4757953	P21397	9.00	461.9 Da LogP 4.49 TPSA 85.8	✓ Ro5	✓ Clean	`COc1ccc(C(/C=C/c2ccccc2Cl)=N/NC(=O)Cn2c(=O)oc3c…`
CHEMBL4761363	P21397	9.00	427.5 Da LogP 3.84 TPSA 85.8	✓ Ro5	✓ Clean	`COc1cccc(/C=C/C(=N\NC(=O)Cn2c(=O)oc3ccccc32)c2c…`
CHEMBL4762228	P21397	9.00	496.4 Da LogP 5.14 TPSA 85.8	1 viol.	✓ Clean	`COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc…`
CHEMBL4787184	P21397	9.00	461.9 Da LogP 4.49 TPSA 85.8	✓ Ro5	✓ Clean	`COc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc2…`
CHEMBL4787516	P21397	9.00	397.4 Da LogP 3.83 TPSA 76.6	✓ Ro5	✓ Clean	`O=C(Cn1c(=O)oc2ccccc21)N/N=C(\C=C\c1ccccc1)c1cc…`
CHEMBL5416702	P27338	9.00	286.7 Da LogP 4.12 TPSA 39.4	✓ Ro5	✓ Clean	`COc1cccc(-c2cc3cc(Cl)ccc3oc2=O)c1`
HRM	P21397	9.00	212.3 Da LogP 3.03 TPSA 37.9	✓ Ro5	✓ Clean	`Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC`
CHEMBL4591558	P27338	8.99	344.2 Da LogP 3.81 TPSA 59.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1Br)c1coc2ccccc2c1=O`
CHEMBL325761	P27338	8.96	316.3 Da LogP 4.27 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O`
CHEMBL356977	P27338	8.96	325.3 Da LogP 3.90 TPSA 82.6	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2oc1=O`
CHEMBL5191498	P27338	8.96	286.8 Da LogP 4.44 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1CCCc2ccc(OCc3ccc(Cl)cc3)cc21`
CHEMBL4592562	P27338	8.94	344.2 Da LogP 3.81 TPSA 59.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Br)cc1)c1coc2ccccc2c1=O`
CHEMBL488074	P27338	8.93	335.2 Da LogP 3.88 TPSA 39.4	✓ Ro5	✓ Clean	`C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCC3`
CHEMBL494798	P27338	8.93	313.7 Da LogP 4.01 TPSA 59.3	✓ Ro5	✓ Clean	`Cc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1`
CHEMBL5435388	P27338	8.93	413.4 Da LogP 4.72 TPSA 33.1	✓ Ro5	✓ Clean	`Cl.Clc1cccc(Cn2ccc3c(N4CCNCC4)nc4ccccc4c32)c1`
CHEMBL5185721	P27338	8.92	252.3 Da LogP 3.78 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1CCCc2ccc(OCc3ccccc3)cc21`
CHEMBL1482039	P21397	8.89	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)OC(/C=C/c2ccccc2)C1`
CHEMBL18327	P19643	8.89	314.3 Da LogP 3.50 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3nc(C(C)C)no3)cc2oc1=O`
CHEMBL3911291	P27338	8.89	276.7 Da LogP 3.83 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(OCc2cccc(Cl)c2)cc1O`
CHEMBL4105601	P27338	8.89	370.2 Da LogP 4.31 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12`
CHEMBL4204513	P27338	8.88	344.2 Da LogP 3.81 TPSA 59.3	✓ Ro5	✓ Clean	`O=C(Nc1cccc(Br)c1)c1coc2ccccc2c1=O`
CHEMBL1777845	P27338	8.87	361.2 Da LogP 4.24 TPSA 48.7	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3cc(Br)cc(OC)c3oc2=O)cc1`
CHEMBL348922	P27338	8.86	279.3 Da LogP 4.02 TPSA 42.2	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(NCc3ccccc3)cc2oc1=O`
CHEMBL17092	P19643	8.85	321.3 Da LogP 3.00 TPSA 81.1	✓ Ro5	✓ Clean	`N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O`
CHEMBL18317	P19643	8.85	329.4 Da LogP 4.57 TPSA 52.3	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O`
CHEMBL3121784	P27338	8.85	300.3 Da LogP 2.76 TPSA 65.7	✓ Ro5	✓ Clean	`C#CCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1`
CHEMBL3121795	P27338	8.85	358.8 Da LogP 3.85 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)c1cc2ccc(OCCc3ccc(Cl)cc3)cc2oc1=O`
CHEMBL356714	P27338	8.85	305.3 Da LogP 3.86 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cccc(C#N)c3)cc2oc1=O`
CHEMBL470226	P27338	8.85	343.4 Da LogP 2.45 TPSA 93.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1`
CHEMBL4439889	P27338	8.84	289.7 Da LogP 3.61 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(Cl)c1`
CHEMBL274030	P27338	8.83	314.8 Da LogP 4.64 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O`
CHEMBL487235	P27338	8.83	345.2 Da LogP 4.54 TPSA 39.4	✓ Ro5	✓ Clean	`C=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C`
CHEMBL1835224	P27338	8.82	266.3 Da LogP 3.78 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1`
CHEMBL4070309	P27338	8.82	287.3 Da LogP 3.10 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21`
CHEMBL4847545	P27338	8.82	312.8 Da LogP 4.63 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1`
CHEMBL4855359	P27338	8.82	315.8 Da LogP 4.17 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(Cl)c1)c1csc2ccccc2c1=O`
CHEMBL276076	P27338	8.81	298.3 Da LogP 4.13 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O`

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
ZINC100014157	1.000	214.3 Da LogP 2.54 TPSA 37.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)C(C)=NCC3`
ZINC1102	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@H](/C=C/c2ccccc2)C1`
ZINC111276261	1.000	305.2 Da LogP 4.73 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1`
ZINC114031560	1.000	336.4 Da LogP 2.88 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1`
ZINC13493575	1.000	246.3 Da LogP 2.44 TPSA 25.2	✓ Ro5	✓ Clean	`CN(Cc1ccccc1F)C(=O)c1cccn1C`
ZINC13598663	1.000	292.4 Da LogP 2.08 TPSA 72.6	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1`
ZINC13704159	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@@H](/C=C\c2ccccc2)C1`
ZINC141697063	1.000	298.3 Da LogP 1.78 TPSA 81.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N`
ZINC144798033	1.000	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
ZINC144819600	1.000	306.2 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1`
ZINC144944420	1.000	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1`
ZINC1482099	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H…`
ZINC14953674	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@H](/C=C\c2ccccc2)C1`
ZINC155602	1.000	255.3 Da LogP 0.00 TPSA 80.8	✓ Ro5	✓ Clean	`COC(=O)CN1C(=O)c2ccccc2S1(=O)=O`
ZINC1703459	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1`
ZINC1707766	1.000	208.2 Da LogP 0.17 TPSA 81.4	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)c1ccccc1N`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC1857622206	1.000	292.4 Da LogP 2.08 TPSA 72.6	✓ Ro5	✓ Clean	`CCOc1ccc(C=C2SC(=O)N(CCN)C2=O)cc1`
ZINC18847046	1.000	212.3 Da LogP 3.03 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)[nH]c1c(C)nccc12`
ZINC1903860585	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@H](C=Cc2ccccc2)C1`
ZINC1903860586	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@@H](C=Cc2ccccc2)C1`
ZINC19606670	1.000	268.7 Da LogP 1.40 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(NCCN1CCOCC1)c1ccc(Cl)cc1`
ZINC2006536	1.000	226.2 Da LogP -0.31 TPSA 95.5	✓ Ro5	✓ Clean	`C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O`
ZINC2008702	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC22200090	1.000	272.2 Da LogP 3.33 TPSA 12.5	✓ Ro5	✓ Clean	`C#CCN(C)CCCOc1ccc(Cl)cc1Cl`
ZINC2349480	1.000	292.4 Da LogP 2.08 TPSA 72.6	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C2/SC(=O)N(CCN)C2=O)cc1`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC254556963	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@…`
ZINC254556964	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H…`
ZINC254556965	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@…`
ZINC26506755	1.000	302.3 Da LogP 2.37 TPSA 64.3	✓ Ro5	✓ Clean	`C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O`
ZINC2868930	1.000	200.3 Da LogP 2.31 TPSA 17.0	✓ Ro5	✓ Clean	`Cn1cccc1CNCc1ccccc1`
ZINC3130911	1.000	218.3 Da LogP 4.75 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCP(C)(C)=O`
ZINC32015427	1.000	227.3 Da LogP 2.76 TPSA 28.2	✓ Ro5	Alert	`CN(C)c1ccc(NCc2ccccn2)cc1`
ZINC347886	1.000	226.3 Da LogP 2.93 TPSA 17.0	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1`
ZINC357836	1.000	307.4 Da LogP 2.94 TPSA 59.5	✓ Ro5	✓ Clean	`Cc1c(/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C`
ZINC3869685	1.000	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3875355	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]…`
ZINC3896825	1.000	265.3 Da LogP 2.42 TPSA 63.2	✓ Ro5	Alert	`CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O`
ZINC3929387	1.000	374.3 Da LogP 3.52 TPSA 74.0	✓ Ro5	✓ Clean	`COC[C@@H]1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)C(=O)O1`
ZINC41746	1.000	220.3 Da LogP 3.74 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1`
ZINC4214225	1.000	226.2 Da LogP -0.31 TPSA 95.5	✓ Ro5	✓ Clean	`C=CCC1(C[C@@H](C)O)C(=O)NC(=O)NC1=O`
ZINC4416171	1.000	284.3 Da LogP 3.49 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2`
ZINC454677	1.000	298.3 Da LogP 4.13 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O`
ZINC4918	1.000	260.3 Da LogP 3.19 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1cccc2c1S(=O)(=O)c1ccccc1O2`
ZINC53084692	1.000	302.3 Da LogP 2.37 TPSA 64.3	✓ Ro5	✓ Clean	`C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O`
ZINC5661	1.000	330.4 Da LogP 3.96 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O`
ZINC63338591	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@H]4[C@@H…`
ZINC641	1.000	226.3 Da LogP 2.93 TPSA 17.0	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1`

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.