Protein profile

PA3050

dihydroorotate dehydrogenase

Genome: NC_002516.2

Gene: PA3050 pyrD Structure source: AlphaFold UniProt Q9HZF8

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Amino acids 342

Annotations 11

Features 17

PDB binders 76

Druggability 0.756

Overview

Basic information about this protein and its source genome.

Accession: PA3050
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3050 pyrD
Status: annotated
Amino acids: 342
Structure source: AlphaFold

1.3.5.2

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0106430 (S)-dihydroorotate + a quinone = orotate + a quinol. GO:0004152 Catalysis of the reaction: (S)-dihydroorotate + A = AH(2) + orotate. GO:0006207 The chemical reactions and pathways resulting in the formation of pyrimidine nucleobases, 1,3-diazine, organic nitrogenous bases, beginning with the synthesis of a pyrimidine ring from simpler precursors. GO:0044205 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate, starting with the synthesis of (S)-dihydroorotate from bicarbonate; UMP biosynthesis may either occur via reduction by quinone, NAD+ or oxygen.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 50.413
Human E-value: 6.37e-35
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

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 0.756

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MYTLARQLLFKLSPETSHELSIDLIGAGGRLGLNRLLTPKPASLPVSVLGLEFPNPVGLAAGLDKNGDAIDGFGQLGFGFIEIGTVTPRPQPGNPRPRLFRLPQANAIINRMGFNNHGVDHLLARVRAAKYRGVLGINIGKNFDTPVERAVDDYLICLDKVYADASYVTVNVSSPNTPGLRSLQFGDSLKQLLEALRQRQEALALRHGRRVPLAIKIAPDMTDEETALVAAALVEAGMDAVIATNTTLGREGVEGLPHGDEAGGLSGAPVREKSTHTVKVLAGELGGRLPIIAAGGITEGAHAAEKIAAGASLVQIYSGFIYKGPALIREAVDAIAALPRRN

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

1.3.5.2

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0106430 (S)-dihydroorotate + a quinone = orotate + a quinol.
GO:0004152 Catalysis of the reaction: (S)-dihydroorotate + A = AH(2) + orotate.
GO:0006207 The chemical reactions and pathways resulting in the formation of pyrimidine nucleobases, 1,3-diazine, organic nitrogenous bases, beginning with the synthesis of a pyrimidine ring from simpler precursors.
GO:0044205 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate, starting with the synthesis of (S)-dihydroorotate from bicarbonate; UMP biosynthesis may either occur via reduction by quinone, NAD+ or oxygen.
GO:0009220 The chemical reactions and pathways resulting in the formation of a pyrimidine ribonucleotide, a compound consisting of nucleoside (a pyrimidine base linked to a ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.
GO:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0006222 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
2	338	NCBIfam	TIGR01036	dihydroorotate dehydrogenase (quinone)
2	338	InterPro	IPR005719	Dihydroorotate dehydrogenase, class 2
6	335	CDD	cd04738	DHOD_2_like
6	335	InterPro	IPR005719	Dihydroorotate dehydrogenase, class 2
79	98	ProSitePatterns	PS00911	Dihydroorotate dehydrogenase signature 1.
79	98	InterPro	IPR001295	Dihydroorotate dehydrogenase, conserved site
5	338	PANTHER	PTHR48109	DIHYDROOROTATE DEHYDROGENASE (QUINONE), MITOCHONDRIAL-RELATED
1	334	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	334	InterPro	IPR013785	Aldolase-type TIM barrel
1	336	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases
1	335	FunFam	G3DSA:3.20.20.70:FF:000028	Dihydroorotate dehydrogenase (quinone)
16	342	PIRSF	PIRSF000164	DHO_oxidase
16	342	InterPro	IPR012135	Dihydroorotate dehydrogenase, class 1/ 2
44	335	Pfam	PF01180	Dihydroorotate dehydrogenase
44	335	InterPro	IPR005720	Dihydroorotate dehydrogenase domain
1	335	Hamap	MF_00225	Dihydroorotate dehydrogenase (quinone) [pyrD].
1	335	InterPro	IPR005719	Dihydroorotate dehydrogenase, class 2

3D Structure

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

Loading 3D structure...

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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 PA3050	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				0.756

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.

226 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
03U	3U2O	Q02127	368.4 Da LogP 3.96 TPSA 99.4	✓ Ro5	✓ Clean	`CCC(=C(C#N)C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F…`
18X	4ZL1	Q02127	368.4 Da LogP 3.48 TPSA 70.4	✓ Ro5	✓ Clean	`COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)C#N`
1EA	4IGH	Q02127	415.5 Da LogP 6.96 TPSA 59.4	1 viol.	✓ Clean	`Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4c…`
1KL	5HIN	Q02127	449.5 Da LogP 4.22 TPSA 99.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)CSC3=C…`
1SU	6OC1	Q02127	554.5 Da LogP 6.65 TPSA 104.1	2 viol.	✓ Clean	`c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(…`
1X5	3KVJ	Q02127	325.4 Da LogP 2.76 TPSA 82.5	✓ Ro5	✓ Clean	`CN(Cc1cccnc1)c2ccc(c(c2)C(=O)O)NC(=O)C3CC3`
201	2B0M	Q02127	317.3 Da LogP 3.82 TPSA 80.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(=O)N`
238	2PRH	Q02127	391.8 Da LogP 6.37 TPSA 50.2	1 viol.	✓ Clean	`Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O`
3RV	4RK8	Q02127	392.4 Da LogP 4.76 TPSA 78.8	✓ Ro5	Alert	`c1ccc2c(c1)cccc2/C=C\3/C(=O)N=C(S3)Nc4ccc(cc4C(…`
3RY	4RKA	Q02127	376.4 Da LogP 3.73 TPSA 78.8	✓ Ro5	Alert	`c1ccc2c(c1)cccc2CC3=SC(=NC3=O)Nc4ccccc4C(=O)O`
3SH	4RLI	Q02127	372.9 Da LogP 5.69 TPSA 51.2	1 viol.	✓ Clean	`CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3`
3V1	4RR4	Q02127	495.0 Da LogP 5.83 TPSA 124.3	1 viol.	✓ Clean	`Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)…`
3X2	4LS1	Q02127	357.8 Da LogP 4.61 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O`
3XS	4LS2	Q02127	353.4 Da LogP 3.96 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3C(=O)O`
4JG	4JGD	Q02127	282.4 Da LogP 4.55 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(sc(n1)Nc2ccc3ccccc3c2)C(=O)C`
4R5	4ZMG	Q02127	361.4 Da LogP 4.74 TPSA 63.2	✓ Ro5	✓ Clean	`COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F`
52Y	4YLW	Q02127	398.4 Da LogP 3.49 TPSA 79.6	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C#N)C(=O…`
64B	5HQE	Q02127	322.3 Da LogP 1.82 TPSA 79.6	✓ Ro5	✓ Clean	`COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC`
6X1	3KVK	Q02127	325.2 Da LogP 4.34 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl`
7GF	5H2Z	Q02127	357.2 Da LogP 1.87 TPSA 72.6	✓ Ro5	✓ Clean	`COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)/CN`
7L7	5H73	Q02127	292.3 Da LogP 1.81 TPSA 70.4	✓ Ro5	✓ Clean	`COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N`
7Z5	3KVL	Q02127	313.4 Da LogP 2.76 TPSA 82.5	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2`
951	3KVM	Q02127	340.8 Da LogP 4.74 TPSA 74.8	✓ Ro5	Alert	`c1ccc(c(c1)c2ccc(o2)/C=N/Nc3ccccc3C(=O)O)Cl`
9AU	6IDJ	Q02127	366.5 Da LogP 6.46 TPSA 50.4	1 viol.	✓ Clean	`CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/…`
9BL	5ZF4	Q02127	366.8 Da LogP 4.26 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)…`
9BO	5ZF8	Q02127	394.9 Da LogP 5.04 TPSA 83.8	1 viol.	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)…`
9BR	5ZF9	Q02127	391.0 Da LogP 6.83 TPSA 57.5	1 viol.	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)…`
9BU	5ZFA	Q02127	408.9 Da LogP 5.29 TPSA 83.8	1 viol.	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C(=C/COC(=O)C(C)…`
9BX	5ZFB	Q02127	420.9 Da LogP 4.98 TPSA 94.8	✓ Ro5	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(/C)\CC/C=C(/C)\C=C\C(=O…`
A26	1D3H	Q02127	270.2 Da LogP 3.00 TPSA 73.1	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O`
AVQ	3ZWS	Q02127	341.2 Da LogP 3.74 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O`
AYR	6LZL	Q02127	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2`
B3B	4LS0	Q02127	307.4 Da LogP 4.07 TPSA 54.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2csc(n2)N/N=C/c3ccccc3C=O`
B5O	6J3B	Q02127	415.4 Da LogP 4.25 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)C…`
B5X	6J3C	Q02127	410.5 Da LogP 4.68 TPSA 51.0	✓ Ro5	✓ Clean	`CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(…`
B6O	6LP8	Q02127	430.4 Da LogP 4.05 TPSA 68.1	✓ Ro5	Alert	`CN(C)c1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccc…`
B6R	6LP7	Q02127	417.4 Da LogP 4.00 TPSA 74.1	✓ Ro5	Alert	`COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5…`
B6U	6LP6	Q02127	435.4 Da LogP 3.62 TPSA 85.1	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cc(cc…`
BCE	3F1Q	Q02127	278.3 Da LogP 3.65 TPSA 73.1	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O`
BRE	1D3G	Q02127	357.4 Da LogP 5.71 TPSA 50.2	1 viol.	✓ Clean	`Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O`
BVO	6JMD	Q02127	417.4 Da LogP 3.48 TPSA 85.1	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(…`
CE9	5K9D	Q02127	582.8 Da LogP 4.05 TPSA 103.3	1 viol.	✓ Clean	`CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
CHW	5ZF7	Q02127	352.9 Da LogP 4.47 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)…`
CIH	3FJ6	Q02127	347.2 Da LogP 4.95 TPSA 73.1	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O`
CJH	3FJL	Q02127	322.4 Da LogP 4.05 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1cccc(c1)c2ccc(cc2)NC(=O)C(=C(C)O)C#N`
DDQ	6GK0	Q02127	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
DET	3KVJ	Q02127	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
DOR	3KVJ	Q02127	158.1 Da LogP -1.33 TPSA 95.5	✓ Ro5	✓ Clean	`C1[C@H](NC(=O)NC1=O)C(=O)O`
DUH	6FMD	Q02127	401.3 Da LogP 4.52 TPSA 66.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)…`
EZO	6M2B	Q02127	371.8 Da LogP 4.63 TPSA 65.8	✓ Ro5	✓ Clean	`CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O)O`
F1W	6GK0	Q02127	454.6 Da LogP 4.78 TPSA 73.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)C…`
FNR	5K9D	Q02127	458.4 Da LogP -0.93 TPSA 208.4	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
HYT	5MUT	Q02127	366.3 Da LogP 3.00 TPSA 80.0	✓ Ro5	✓ Clean	`Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F`
ILC	2FPV	Q02127	371.4 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O`
ILF	2FPY	Q02127	443.3 Da LogP 5.54 TPSA 75.6	1 viol.	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc…`
ILH	2FQI	Q02127	461.3 Da LogP 5.09 TPSA 75.6	1 viol.	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C…`
JJE	6QU7	Q02127	520.8 Da LogP 4.06 TPSA 98.4	1 viol.	✓ Clean	`CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)…`
JS3	4JS3	Q02127	302.8 Da LogP 4.51 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(sc(n1)Cl)C(=O)Nc2ccc3ccccc3c2`
JTS	4JTS	Q02127	268.3 Da LogP 3.86 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(scn1)C(=O)Nc2ccc3ccccc3c2`
JTT	4JTT	Q02127	282.4 Da LogP 4.17 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)C(=O)Nc2ccc3ccccc3c2`
JTU	4JTU	Q02127	398.3 Da LogP 6.18 TPSA 50.2	1 viol.	✓ Clean	`CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)…`
KFZ	3ZWT	Q02127	355.3 Da LogP 3.99 TPSA 63.3	✓ Ro5	✓ Clean	`CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O`
LDA	6J3B	Q02127	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
M4J	6OC0	Q02127	460.5 Da LogP 5.76 TPSA 72.9	1 viol.	✓ Clean	`c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O…`
MD7	3G0X	Q02127	304.3 Da LogP 4.04 TPSA 73.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N`
MDY	3G0U	Q02127	342.8 Da LogP 4.31 TPSA 82.4	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O`
ORO	4ORI	Q63707	156.1 Da LogP -1.24 TPSA 103.0	✓ Ro5	✓ Clean	`C1=C(NC(=O)NC1=O)C(=O)O`
R2C	2PRL	Q02127	335.4 Da LogP 4.93 TPSA 67.8	✓ Ro5	Alert	`COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3`
R4P	6VND	Q02127	343.4 Da LogP 4.31 TPSA 68.0	✓ Ro5	✓ Clean	`Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O`
SDV	6ET4	Q02127	376.4 Da LogP 3.96 TPSA 73.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn4c5cccc…`
U91	5MVD	Q02127	379.3 Da LogP 3.91 TPSA 67.1	✓ Ro5	✓ Clean	`Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F`
VGN	2WV8	Q02127	331.4 Da LogP 4.68 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(cc1C(=O)O)c2ccc(cc2)c3ccccc3`
VU7	7K2U	Q02127	404.4 Da LogP 5.45 TPSA 51.2	1 viol.	✓ Clean	`Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)F)C(=O)NOC`
W7A	3W7R	Q02127	336.3 Da LogP 2.21 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O`
Y9B	5MVC	Q02127	369.3 Da LogP 3.72 TPSA 75.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c(nsn3)O)F)F`
ZWI	4IGH	Q02127	307.5 Da LogP 3.14 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCS(=O)(=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
CHEMBL5077700	Q02127	9.75	479.5 Da LogP 5.34 TPSA 76.4	1 viol.	✓ Clean	`Cc1ccccc1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)c…`
CHEMBL5405642	Q02127	9.74	401.5 Da LogP 5.51 TPSA 60.9	1 viol.	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)c…`
CHEMBL5075013	Q02127	9.72	525.8 Da LogP 5.76 TPSA 105.9	2 viol.	✓ Clean	`Cc1n[nH]c(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2ccc(Cl)c…`
CHEMBL5085549	Q02127	9.72	517.9 Da LogP 5.83 TPSA 76.4	2 viol.	✓ Clean	`C[C@H](Oc1cc(-c2cn(C)c(C(C)(C)O)n2)c(F)cc1C(=O)…`
CHEMBL5083643	Q02127	9.71	485.8 Da LogP 6.15 TPSA 77.2	1 viol.	✓ Clean	`Cc1ccc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)c…`
CHEMBL4854356	Q02127	9.70	546.8 Da LogP 3.94 TPSA 117.2	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL5092899	Q02127	9.70	511.9 Da LogP 6.62 TPSA 63.2	2 viol.	✓ Clean	`C[C@H](Oc1cc(-c2ccc3c(n2)NCCC3)c(F)cc1C(=O)Nc1c…`
CHEMBL5180161	Q02127	9.70	521.8 Da LogP 3.45 TPSA 111.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5590963	Q02127	9.70	521.8 Da LogP 3.45 TPSA 111.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)c…`
CHEMBL4791380	Q02127	9.66	474.9 Da LogP 3.91 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=…`
CHEMBL5428953	Q02127	9.66	489.9 Da LogP 4.64 TPSA 105.1	✓ Ro5	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[…`
CHEMBL5073905	Q02127	9.65	482.5 Da LogP 5.34 TPSA 76.4	1 viol.	✓ Clean	`[2H]C([2H])([2H])c1ccccc1NC(=O)c1cc(F)c(-c2cn(C…`
CHEMBL5882992	Q02127	9.65	488.4 Da LogP 3.87 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(c1cn(-c2ccccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(CC…`
CHEMBL5959164	Q02127	9.62	484.9 Da LogP 3.68 TPSA 91.3	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(…`
CHEMBL4753279	Q02127	9.60	452.5 Da LogP 3.47 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(F)ccc2C)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5439317	Q02127	9.59	489.9 Da LogP 4.64 TPSA 105.1	✓ Ro5	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[…`
CHEMBL5597054	Q02127	9.59	490.5 Da LogP 3.96 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c([C@@H](C)C(F)(F)F)cn(-c4ccc…`
CHEMBL4745588	Q02127	9.58	472.9 Da LogP 3.82 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL4752247	Q02127	9.57	502.9 Da LogP 3.82 TPSA 91.3	1 viol.	✓ Clean	`C=C(C)c1cn(-c2c(F)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3…`
CHEMBL5781060	Q02127	9.56	504.9 Da LogP 3.91 TPSA 91.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(F)ccc(OC)c4Cl…`
CHEMBL5869293	Q02127	9.54	448.5 Da LogP 3.64 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(C)ccc2C)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5883896	Q02127	9.54	458.9 Da LogP 2.71 TPSA 110.7	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(C)n[nH]c2Cl)c(=O)c2cc(F)c(-n3nc…`
CHEMBL4852401	Q02127	9.52	556.9 Da LogP 5.02 TPSA 100.6	2 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL5171223	Q02127	9.52	534.9 Da LogP 2.72 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5437916	Q02127	9.52	503.9 Da LogP 5.75 TPSA 76.4	2 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cc…`
CHEMBL5922923	Q02127	9.49	473.9 Da LogP 3.21 TPSA 94.9	✓ Ro5	✓ Clean	`C=C(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5596906	Q02127	9.45	475.9 Da LogP 3.30 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=…`
CHEMBL4851260	Q02127	9.42	545.9 Da LogP 3.89 TPSA 120.0	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F…`
CHEMBL5416427	Q02127	9.42	433.5 Da LogP 5.19 TPSA 60.1	1 viol.	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3…`
CHEMBL5431927	Q02127	9.42	503.9 Da LogP 4.81 TPSA 105.1	1 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[…`
CHEMBL4751399	Q02127	9.40	436.5 Da LogP 3.42 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3…`
CHEMBL4859161	Q02127	9.40	569.9 Da LogP 5.07 TPSA 94.6	2 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL4855859	Q02127	9.39	601.0 Da LogP 5.03 TPSA 109.9	2 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL5598276	Q02127	9.38	456.9 Da LogP 3.77 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4Cl)c(=O)c…`
CHEMBL5598348	Q02127	9.36	454.5 Da LogP 3.56 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cccc4F)c(=O…`
CHEMBL5878639	Q02127	9.36	475.9 Da LogP 3.30 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4c(F)cccc4Cl)c(=…`
CHEMBL5409068	Q02127	9.35	434.5 Da LogP 4.58 TPSA 72.9	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3…`
CHEMBL6002389	Q02127	9.35	450.5 Da LogP 3.03 TPSA 91.3	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2OC)c(=O)c2cc(F)c(-n3nc(CO)n…`
CHEMBL5597274	Q02127	9.34	454.5 Da LogP 3.56 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccc(F)cc4C)c(=O…`
CHEMBL5876301	Q02127	9.33	491.4 Da LogP 3.36 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c([C@@H](C)C(F)(F)F)cn(-c4ccc…`
CHEMBL5419305	Q02127	9.32	503.9 Da LogP 5.75 TPSA 76.4	2 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cc…`
CHEMBL5187184	Q02127	9.30	467.9 Da LogP 2.91 TPSA 111.3	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Nc3c(F)cccc3Cl)…`
CHEMBL5411333	Q02127	9.30	517.9 Da LogP 5.92 TPSA 76.4	2 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cc…`
CHEMBL5419814	Q02127	9.29	419.5 Da LogP 5.02 TPSA 60.1	1 viol.	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)…`
CHEMBL5596040	Q02127	9.28	472.5 Da LogP 4.05 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=…`
CHEMBL5846965	Q02127	9.28	490.5 Da LogP 3.96 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C(F)(F)F)cn(-c4ccccc4C)…`
CHEMBL5434365	Q02127	9.27	436.5 Da LogP 5.19 TPSA 60.0	1 viol.	✓ Clean	`[2H]C([2H])([2H])n1cc(-c2cc3c(C(C)C)cn(-c4ccccc…`
CHEMBL5186161	Q02127	9.25	528.5 Da LogP 2.68 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5744774	Q02127	9.25	452.5 Da LogP 3.47 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(C)cccc2F)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5436904	Q02127	9.24	434.5 Da LogP 4.58 TPSA 72.9	✓ Ro5	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3nc(C(C)(C)O)n(C)n3…`
CHEMBL5866737	Q02127	9.24	450.5 Da LogP 3.73 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(C)ccc4C)c(=O…`
CHEMBL4857243	Q02127	9.23	545.9 Da LogP 4.54 TPSA 104.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c3c(Oc4c(F)cccc…`
CHEMBL5198030	Q02127	9.22	539.3 Da LogP 3.36 TPSA 124.2	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5597305	Q02127	9.22	454.5 Da LogP 3.56 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(F)ccc4C)c(=O…`
CHEMBL5596869	Q02127	9.21	501.9 Da LogP 3.48 TPSA 104.2	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cnc(OC)c4Cl…`
CHEMBL5908869	Q02127	9.21	437.5 Da LogP 2.82 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3…`
CHEMBL5982317	Q02127	9.20	416.5 Da LogP 3.19 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2C)c(=O)c2ccc(-n3nc(CO)n(CC)…`
CHEMBL5596517	Q02127	9.18	490.5 Da LogP 4.13 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)(F)F)…`
CHEMBL5953911	Q02127	9.14	436.9 Da LogP 3.54 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2Cl)c(=O)c2ccc(-n3nc(CO)n(CC…`
CHEMBL5816993	Q02127	9.13	434.5 Da LogP 3.33 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(…`
CHEMBL6012815	Q02127	9.12	460.9 Da LogP 2.80 TPSA 110.7	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)n[nH]c4Cl)c…`
CHEMBL5598149	Q02127	9.11	452.5 Da LogP 3.12 TPSA 91.3	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4OC)c(=O)c…`
CHEMBL5920861	Q02127	9.11	437.5 Da LogP 2.82 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4ccccc4C)c(=O)c3…`
CHEMBL3409491	Q02127	9.10	374.4 Da LogP 4.39 TPSA 62.1	✓ Ro5	✓ Clean	`CCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)nc1`
CHEMBL5206111	Q02127	9.10	548.9 Da LogP 3.03 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5878181	Q02127	9.08	499.9 Da LogP 3.39 TPSA 104.2	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(C)cnc(OC)c2Cl)c(=O)c2cc(F)c(-n3…`
CHEMBL5998342	Q02127	9.08	471.3 Da LogP 4.19 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(Cl)cccc2Cl)c(=O)c2ccc(-n3nc(CO)…`
CHEMBL5938968	Q02127	9.05	453.5 Da LogP 2.52 TPSA 104.2	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4ccccc4OC)c(=O)c…`
CHEMBL5862199	Q02127	9.04	468.9 Da LogP 3.98 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(C)ccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5972602	Q02127	9.04	488.9 Da LogP 4.30 TPSA 82.0	✓ Ro5	✓ Clean	`CCC(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5777702	Q02127	9.02	456.4 Da LogP 3.30 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(F)ccc2F)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5845285	Q02127	9.02	485.4 Da LogP 4.21 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2ccc3c(=O)n(-c4c(Cl)cccc4Cl)cc(C4…`
CHEMBL3974614	Q02127	9.01	397.4 Da LogP 1.15 TPSA 149.3	✓ Ro5	✓ Clean	`NCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(-c2ccc…`
CHEMBL199361	Q02127	9.00	425.4 Da LogP 4.93 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)O)c(F)…`
CHEMBL4743372	Q02127	9.00	533.5 Da LogP 6.69 TPSA 69.2	2 viol.	✓ Clean	`Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC(F…`
CHEMBL4760820	Q02127	9.00	345.4 Da LogP 4.64 TPSA 70.9	✓ Ro5	Alert	`Cc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[n…`
CHEMBL4761259	Q02127	9.00	411.5 Da LogP 5.50 TPSA 69.2	1 viol.	✓ Clean	`Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)…`
CHEMBL4793981	Q02127	9.00	400.3 Da LogP 5.46 TPSA 66.0	1 viol.	✓ Clean	`Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3…`
CHEMBL4798243	Q02127	9.00	342.4 Da LogP 5.21 TPSA 66.0	1 viol.	✓ Clean	`Cc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2…`
CHEMBL5194307	Q02127	9.00	540.9 Da LogP 5.77 TPSA 90.0	2 viol.	✓ Clean	`Cc1ccnc(Cl)c1Nc1nn(C)c2c(F)c(-c3cn(C)c(C(C)(C)O…`
CHEMBL5275789	Q02127	9.00	480.0 Da LogP 5.61 TPSA 48.6	1 viol.	Alert	`COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3C[C@@H]3C(=O)…`
CHEMBL5821197	Q02127	9.00	548.9 Da LogP 4.66 TPSA 115.4	1 viol.	✓ Clean	`CCCn1c(C(=O)O)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=…`
CHEMBL5821333	Q02127	9.00	490.9 Da LogP 5.12 TPSA 78.2	1 viol.	✓ Clean	`CCC[C@H](C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O…`
CHEMBL5824183	Q02127	9.00	486.5 Da LogP 5.21 TPSA 78.2	1 viol.	✓ Clean	`Cc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O…`
CHEMBL5837805	Q02127	9.00	458.5 Da LogP 4.54 TPSA 78.2	✓ Ro5	✓ Clean	`CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)…`
CHEMBL5942430	Q02127	9.00	435.5 Da LogP 2.73 TPSA 94.9	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(…`
CHEMBL6065402	Q02127	9.00	478.4 Da LogP 4.40 TPSA 78.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O…`
CHEMBL5209113	Q02127	8.96	552.8 Da LogP 2.86 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5771131	Q02127	8.96	487.9 Da LogP 3.17 TPSA 104.2	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4nc(OC)ccc4Cl)c(…`
CHEMBL5846115	Q02127	8.95	473.5 Da LogP 3.45 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=…`
CHEMBL5597704	Q02127	8.94	473.9 Da LogP 3.21 TPSA 94.9	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5926089	Q02127	8.94	491.4 Da LogP 3.36 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c([C@@H](C)C(F)(F)F)nn(-c4ccc…`
CHEMBL4638219	Q02127	8.92	376.5 Da LogP 3.85 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1noc2c1CCCC2`
CHEMBL5597148	Q02127	8.92	490.5 Da LogP 3.96 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c([C@H](C)C(F)(F)F)cn(-c4cccc…`
CHEMBL5598174	Q02127	8.92	450.5 Da LogP 3.68 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccccc1-n1cc(C(C)C)c2cc(-n3nc(CO)n(CC)c3=O)c…`
CHEMBL5878934	Q02127	8.92	484.9 Da LogP 3.68 TPSA 91.3	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(OC)ccc2Cl)c(=O)c2cc(F)c(-n3nc(…`
CHEMBL5945039	Q02127	8.92	502.5 Da LogP 5.46 TPSA 77.6	2 viol.	✓ Clean	`CCC[C@H](C)Oc1cc(-n2nc3ccccn3c2=O)c(F)cc1C(=O)N…`
CHEMBL5998515	Q02127	8.92	491.4 Da LogP 3.36 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4ccccc4C)…`
CHEMBL6027128	Q02127	8.92	452.5 Da LogP 3.47 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cccc(F)c2C)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5866885	Q02127	8.89	454.9 Da LogP 3.68 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2ccc(-n3nc(CO)n…`

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
ZINC100004560	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	✓ Clean	`Oc1ccc(/C=N/c2cccc3ccccc23)c(O)c1`
ZINC100590201	1.000	283.1 Da LogP 3.59 TPSA 54.4	✓ Ro5	Alert	`O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21`
ZINC13536861	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1529772	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC1857743007	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1903847833	1.000	324.4 Da LogP 4.21 TPSA 77.8	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O`
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-]`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC31539629	1.000	324.4 Da LogP 4.21 TPSA 77.8	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O`
ZINC3925823	1.000	324.4 Da LogP 4.21 TPSA 77.8	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O`
ZINC4840	1.000	270.2 Da LogP 3.25 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1`
ZINC5368587	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5945454	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC73197355	1.000	353.2 Da LogP 3.25 TPSA 88.3	✓ Ro5	✓ Clean	`O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nonc1O`
ZINC95553246	1.000	348.4 Da LogP 3.16 TPSA 84.5	✓ Ro5	✓ Clean	`CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1`
ZINC1531693	0.974	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC14591294	0.829	259.3 Da LogP 2.44 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1551	0.829	259.3 Da LogP 2.44 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC3069640	0.829	273.3 Da LogP 2.83 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCCC1`
ZINC68185	0.805	245.3 Da LogP 2.05 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC421763	0.795	281.3 Da LogP 4.05 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1c(-c2ccccc2)nc2ccc(F)cc2c1C(=O)O`
ZINC16924753	0.788	262.7 Da LogP 3.41 TPSA 54.4	✓ Ro5	Alert	`C/C(Cl)=C/CC1=C(O)C(=O)c2ccccc2C1=O`
ZINC4879955	0.788	262.7 Da LogP 3.41 TPSA 54.4	✓ Ro5	Alert	`C/C(Cl)=C\CC1=C(O)C(=O)c2ccccc2C1=O`
ZINC14658239	0.787	339.4 Da LogP 4.33 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC9972722	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4…`
ZINC9972723	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4C…`
ZINC9972724	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C…`
ZINC9972725	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4…`
ZINC439289	0.783	322.3 Da LogP 4.57 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1`
ZINC95578227	0.776	341.2 Da LogP 3.74 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1`
ZINC227156	0.758	229.2 Da LogP 2.55 TPSA 73.1	✓ Ro5	Alert	`Oc1ccc(/C=N/c2ccccc2O)c(O)c1`
ZINC299868125	0.750	346.3 Da LogP 3.83 TPSA 62.1	✓ Ro5	✓ Clean	`Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncccn1`
ZINC5158961	0.745	338.4 Da LogP 4.51 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C`
ZINC1117292	0.744	448.5 Da LogP 2.93 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCN(C(=O)/C=C/c2ccc…`
ZINC12314602	0.734	398.4 Da LogP 3.82 TPSA 73.0	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1noc2c1CCC…`
ZINC12314603	0.734	398.4 Da LogP 3.82 TPSA 73.0	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1noc2c1CC…`
ZINC4667732	0.727	270.2 Da LogP 3.25 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1oncc1C(=O)Nc1cccc(C(F)(F)F)c1`
ZINC95919529	0.727	247.3 Da LogP 4.30 TPSA 32.6	✓ Ro5	✓ Clean	`Oc1ccccc1/C=N/c1cccc2ccccc12`
ZINC14762498	0.723	340.4 Da LogP 3.91 TPSA 98.0	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O`
ZINC384938	0.718	216.2 Da LogP 2.54 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cnoc2C)cc1`
ZINC1937282	0.717	334.2 Da LogP 4.85 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1`
ZINC196237	0.717	288.8 Da LogP 4.20 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2s1)c1cccc(Cl)c1`
ZINC375532	0.717	265.4 Da LogP 4.21 TPSA 29.1	✓ Ro5	✓ Clean	`CCc1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1`
ZINC13763599	0.714	250.3 Da LogP 3.65 TPSA 26.3	✓ Ro5	✓ Clean	`Cc1ccc(/C=C2/COc3ccccc3C2=O)cc1`
ZINC14229896	0.714	399.5 Da LogP 1.98 TPSA 62.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(CC(=O)N2CCCCCC2)…`
ZINC500179	0.714	250.3 Da LogP 3.65 TPSA 26.3	✓ Ro5	✓ Clean	`Cc1ccc(/C=C2\COc3ccccc3C2=O)cc1`
ZINC701907	0.714	434.4 Da LogP 2.54 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(=O)/C=C/c2ccc3…`
ZINC100706790	0.711	264.3 Da LogP 3.40 TPSA 65.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=N/c2cccc3ncccc23)c(O)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.