Protein profile

PA0439

dihydropyrimidine dehydrogenase

Genome: NC_002516.2

Gene: PA0439 Structure source: AlphaFold UniProt Q9I678

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Amino acids 425

Annotations 6

Features 20

PDB binders 59

Druggability 0.582

Overview

Basic information about this protein and its source genome.

Accession: PA0439
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0439
Status: annotated
Amino acids: 425
Structure source: AlphaFold

1.3.1.1

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004159 Catalysis of the reaction: a 5,6-dihydropyrimidine (5,6-dihydrouracil or 5,6-dihydrothymine) + NAD+ = a pyrimidine (uracil or thymine) + NADH + H+. GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms. GO:0046872 Binding to a metal ion. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.092
Human E-value: 5.47e-61
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 0.582

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

1.3.1.1

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004159 Catalysis of the reaction: a 5,6-dihydropyrimidine (5,6-dihydrouracil or 5,6-dihydrothymine) + NAD+ = a pyrimidine (uracil or thymine) + NADH + H+.
GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.
GO:0046872 Binding to a metal ion.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
309	412	FunFam	G3DSA:3.30.70.20:FF:000087	NAD-dependent dihydropyrimidine dehydrogenase subunit PreA
4	302	CDD	cd02940	DHPD_FMN
383	394	ProSitePatterns	PS00198	4Fe-4S ferredoxin-type iron-sulfur binding region signature.
383	394	InterPro	IPR017900	4Fe-4S ferredoxin, iron-sulphur binding, conserved site
5	311	Gene3D	G3DSA:3.20.20.70	Aldolase class I
5	311	InterPro	IPR013785	Aldolase-type TIM barrel
5	306	Pfam	PF01180	Dihydroorotate dehydrogenase
5	306	InterPro	IPR005720	Dihydroorotate dehydrogenase domain
308	408	PANTHER	PTHR43073	DIHYDROPYRIMIDINE DEHYDROGENASE [NADP(+)]
337	366	ProSiteProfiles	PS51379	4Fe-4S ferredoxin-type iron-sulfur binding domain profile.
337	366	InterPro	IPR017896	4Fe-4S ferredoxin-type, iron-sulphur binding domain
5	312	FunFam	G3DSA:3.20.20.70:FF:000027	Dihydropyrimidine dehydrogenase [NADP(+)]
5	320	NCBIfam	TIGR01037	dihydroorotate dehydrogenase family protein
5	320	InterPro	IPR005720	Dihydroorotate dehydrogenase domain
374	404	ProSiteProfiles	PS51379	4Fe-4S ferredoxin-type iron-sulfur binding domain profile.
374	404	InterPro	IPR017896	4Fe-4S ferredoxin-type, iron-sulphur binding domain
339	401	Pfam	PF14697	4Fe-4S dicluster domain
318	402	SUPERFAMILY	SSF54862	4Fe-4S ferredoxins
2	320	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases
317	415	Gene3D	G3DSA:3.30.70.20	-

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 PA0439	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				0.582

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.

109 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
2RO	3W22	Q4D3W2	316.4 Da LogP 1.84 TPSA 103.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O`
3RO	3W23	Q4D3W2	294.7 Da LogP 1.20 TPSA 103.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O`
5LL	5E93	Q4D3W2	232.2 Da LogP 0.59 TPSA 88.4	✓ Ro5	Alert	`c1cc(oc1)/C=C/C=C2C(=O)NC(=O)NC2=O`
5LM	5EA9	Q4D3W2	248.3 Da LogP 1.05 TPSA 75.3	✓ Ro5	Alert	`c1cc(sc1)/C=C/C=C2C(=O)NC(=O)NC2=O`
CAC	3W86	Q4D3W2	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
DOR	2E68	Q4D3W2	158.1 Da LogP -1.33 TPSA 95.5	✓ Ro5	✓ Clean	`C1[C@H](NC(=O)NC1=O)C(=O)O`
ERO	3W1P	Q4D3W2	182.1 Da LogP -0.60 TPSA 103.0	✓ Ro5	✓ Clean	`C=CC1=C(NC(=O)NC1=O)C(=O)O`
FES	1EP2	P54322	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FOT	3W1A	Q4D3W2	174.1 Da LogP -1.10 TPSA 103.0	✓ Ro5	✓ Clean	`C1(=C(NC(=O)NC1=O)C(=O)O)F`
FUM	2E6D	Q4D3W2	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
HRO	3W1L	Q4D3W2	190.5 Da LogP -0.59 TPSA 103.0	✓ Ro5	✓ Clean	`C1(=C(NC(=O)NC1=O)C(=O)O)Cl`
IRO	3W1N	Q4D3W2	282.0 Da LogP -0.63 TPSA 103.0	✓ Ro5	✓ Clean	`C1(=C(NC(=O)NC1=O)C(=O)O)I`
JDB	4JDB	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O`
JDM	4JD4	Q4D3W2	290.3 Da LogP 0.04 TPSA 123.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO`
KRO	3W2K	Q4D3W2	292.3 Da LogP 0.99 TPSA 103.0	✓ Ro5	✓ Clean	`Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O`
LRO	3W1U	Q4D3W2	274.3 Da LogP 0.86 TPSA 103.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O`
MLI	5XFV	Q57U83	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MRO	3W1R	Q4D3W2	260.2 Da LogP 0.55 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O`
ORO	1JQV	A2RJT9	156.1 Da LogP -1.24 TPSA 103.0	✓ Ro5	✓ Clean	`C1=C(NC(=O)NC1=O)C(=O)O`
OXC	2E6F	Q4D3W2	159.1 Da LogP -1.58 TPSA 107.5	✓ Ro5	✓ Clean	`C1(NC(=O)NC(=O)N1)C(=O)O`
QRO	3W2J	Q4D3W2	296.2 Da LogP 0.82 TPSA 103.0	✓ Ro5	✓ Clean	`c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F`
ROD	3W2N	Q4D3W2	328.2 Da LogP 1.57 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)F`
ROE	3W3O	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O`
ROU	3W2U	Q4D3W2	396.2 Da LogP 2.58 TPSA 103.0	✓ Ro5	✓ Clean	`c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)…`
RRO	3W1M	Q4D3W2	235.0 Da LogP -0.48 TPSA 103.0	✓ Ro5	✓ Clean	`C1(=C(NC(=O)NC1=O)C(=O)O)Br`
SIN	2DJL	Q4D3W2	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
VRO	3W2L	Q4D3W2	290.3 Da LogP 0.56 TPSA 112.3	✓ Ro5	✓ Clean	`COc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O`
W6Y	3W6Y	Q4D3W2	354.3 Da LogP 1.40 TPSA 140.3	✓ Ro5	✓ Clean	`c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3=O)C(=O…`
W70	3W70	Q4D3W2	352.3 Da LogP 2.34 TPSA 112.3	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O`
W73	3W73	Q4D3W2	360.4 Da LogP 2.85 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(c3c2cccc3)CCC4=C(NC(=O)NC4=O)C(=O…`
W74	3W74	Q4D3W2	344.2 Da LogP 1.45 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)OC(F)(F)F`
W75	3W75	Q4D3W2	320.3 Da LogP 0.56 TPSA 121.5	✓ Ro5	✓ Clean	`COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O)O`
W76	3W76	Q4D3W2	290.3 Da LogP 0.56 TPSA 112.3	✓ Ro5	✓ Clean	`COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O`
W7A	3W71	Q4D3W2	336.3 Da LogP 2.21 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7B	3W72	Q4D3W2	310.3 Da LogP 1.70 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O`
W7C	3W7C	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7D	3W7D	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7F	3W7E	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7G	3W7G	Q4D3W2	290.3 Da LogP 0.56 TPSA 112.3	✓ Ro5	✓ Clean	`COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O`
W7H	3W7H	Q4D3W2	310.3 Da LogP 1.70 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7I	3W7I	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O`
W7J	3W7J	Q4D3W2	354.3 Da LogP 1.40 TPSA 140.3	✓ Ro5	✓ Clean	`c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O`
W7K	3W7K	Q4D3W2	370.4 Da LogP 1.72 TPSA 121.5	✓ Ro5	✓ Clean	`COc1ccc2cc(c(cc2c1)OC)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7L	3W7L	Q4D3W2	340.3 Da LogP 1.71 TPSA 112.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O`
W7M	3W7M	Q4D3W2	368.3 Da LogP 1.49 TPSA 129.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O`
W7N	3W7N	Q4D3W2	397.4 Da LogP 0.42 TPSA 152.3	✓ Ro5	✓ Clean	`c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)N…`
W7O	3W7O	Q4D3W2	304.3 Da LogP 0.24 TPSA 140.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O`
W7P	3W7P	Q4D3W2	304.3 Da LogP 0.24 TPSA 140.3	✓ Ro5	✓ Clean	`c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O`
W7Q	3W7Q	Q4D3W2	401.4 Da LogP 1.84 TPSA 132.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O…`
W83	3W83	Q4D3W2	370.4 Da LogP 1.68 TPSA 121.5	✓ Ro5	✓ Clean	`COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O`
W85	3W85	Q4D3W2	318.3 Da LogP 0.33 TPSA 129.3	✓ Ro5	✓ Clean	`COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O`
W86	3W86	Q4D3W2	346.3 Da LogP 1.11 TPSA 129.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O`
W87	3W87	Q4D3W2	396.4 Da LogP 2.27 TPSA 129.3	✓ Ro5	✓ Clean	`COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=…`
W88	3W88	Q4D3W2	382.4 Da LogP 2.18 TPSA 140.3	✓ Ro5	✓ Clean	`c1cc2cc(ccc2cc1CCCCC3=C(NC(=O)NC3=O)C(=O)O)C(=O…`
W8Z	3W84	Q4D3W2	370.4 Da LogP 1.68 TPSA 121.5	✓ Ro5	✓ Clean	`COCOc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O`
WRO	3W1T	Q4D3W2	328.2 Da LogP 1.57 TPSA 103.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O`
XRO	3W1X	Q4D3W2	299.3 Da LogP 0.61 TPSA 126.8	✓ Ro5	✓ Clean	`c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N`
YRO	3W1Q	Q4D3W2	240.3 Da LogP 0.74 TPSA 103.0	✓ Ro5	✓ Clean	`CC(C)(C)CCC1=C(NC(=O)NC1=O)C(=O)O`
ZRO	3W2M	Q4D3W2	328.2 Da LogP 1.57 TPSA 103.0	✓ Ro5	✓ Clean	`c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)F`

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).

No ChEMBL hits found through similar proteins.

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
ZINC435137	1.000	248.3 Da LogP 1.05 TPSA 75.3	✓ Ro5	Alert	`O=C1NC(=O)C(=C/C=C/c2cccs2)C(=O)N1`
ZINC49422658	0.711	265.3 Da LogP 2.65 TPSA 59.3	✓ Ro5	✓ Clean	`O=C1NC(=O)c2ccccc2/C1=C/C=C/c1ccco1`
ZINC3656746	0.675	237.3 Da LogP 3.33 TPSA 42.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C/C=C/c1ccco1`
ZINC86733	0.659	246.2 Da LogP 0.93 TPSA 79.6	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O`
ZINC2859852	0.657	222.2 Da LogP 0.50 TPSA 75.3	✓ Ro5	Alert	`O=C1NC(=O)C(=Cc2cccs2)C(=O)N1`
ZINC14983655	0.654	242.4 Da LogP 2.03 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)c1[nH]c(=O)c(Cl)c(Cl)c1Cl`
ZINC8994583	0.643	232.2 Da LogP 1.43 TPSA 91.9	✓ Ro5	Alert	`O=C1N=C(O)/C(=C\C=C\c2ccco2)C(=O)N1`
ZINC62050	0.632	248.2 Da LogP 2.06 TPSA 65.7	✓ Ro5	Alert	`CC1(C)OC(=O)C(=C/C=C/c2ccco2)C(=O)O1`
ZINC1529497	0.615	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045	0.615	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115	0.615	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020	0.615	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298	0.615	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062	0.615	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC18081244	0.614	248.3 Da LogP 1.59 TPSA 74.8	✓ Ro5	Alert	`O=C1NC(=S)N=C(O)/C1=C\C=C\c1ccco1`
ZINC2296753590	0.614	308.3 Da LogP 2.50 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccccc2)C(=O)C1=CC=Cc1ccco1`
ZINC3177443	0.605	250.3 Da LogP 3.30 TPSA 47.3	✓ Ro5	Alert	`O=C1C(=C/C=C/c2ccco2)C(=O)c2ccccc21`
ZINC40566613	0.600	296.0 Da LogP -0.55 TPSA 92.0	✓ Ro5	✓ Clean	`COC(=O)c1[nH]c(=O)[nH]c(=O)c1I`
ZINC4771104	0.600	249.0 Da LogP -0.39 TPSA 92.0	✓ Ro5	✓ Clean	`COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br`
ZINC96331771	0.600	240.3 Da LogP 3.26 TPSA 26.3	✓ Ro5	✓ Clean	`COC(=O)c1cccc(CCc2ccccc2)c1`
ZINC34435590	0.596	249.3 Da LogP 2.48 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCc2cc(CO)ccc21`
ZINC459375	0.587	272.3 Da LogP 1.48 TPSA 79.6	✓ Ro5	Alert	`C=CCN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O`
ZINC503787	0.587	326.3 Da LogP 2.64 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccco1`
ZINC85210458	0.587	216.2 Da LogP 2.07 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc2cc(CCO)ccc12`
ZINC89209533	0.586	248.3 Da LogP 2.44 TPSA 55.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCc2cc(CN)ccc21`
ZINC5477699	0.585	221.2 Da LogP 2.16 TPSA 59.3	✓ Ro5	✓ Clean	`O=C1NC(=O)/C(=C/C=C/c2ccco2)S1`
ZINC217775642	0.583	305.4 Da LogP 3.39 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCCc2cc(CCC(=O)O)ccc21`
ZINC44441038	0.582	317.3 Da LogP 0.28 TPSA 104.0	✓ Ro5	✓ Clean	`COc1cccc(CCNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)c1`
ZINC14628719	0.581	256.3 Da LogP 3.18 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccccc1CCc1ccccc1C(=O)O`
ZINC4629099	0.577	364.8 Da LogP 0.74 TPSA 109.5	✓ Ro5	✓ Clean	`O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCN(c2cccc(Cl)c2…`
ZINC217772235	0.576	291.3 Da LogP 3.00 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCCc2cc(CC(=O)O)ccc21`
ZINC22016916	0.575	246.2 Da LogP 0.89 TPSA 88.4	✓ Ro5	Alert	`Cc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)o1`
ZINC1182069	0.574	387.2 Da LogP 3.26 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/C=C/c1ccco1`
ZINC1182251	0.574	434.2 Da LogP 3.11 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1ccco1`
ZINC13546766	0.574	387.2 Da LogP 3.26 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\C=C\c1ccco1`
ZINC13774729	0.574	314.3 Da LogP 2.63 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/C=C/c1ccco1`
ZINC188904	0.574	342.7 Da LogP 3.16 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/C=C/c1ccco1`
ZINC5043944	0.574	324.4 Da LogP 2.67 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccco1`
ZINC19851348	0.571	253.4 Da LogP 2.79 TPSA 29.1	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\C=C\c1cccs1`
ZINC4611994	0.571	236.3 Da LogP 2.44 TPSA 53.0	✓ Ro5	✓ Clean	`N=C1NC(=O)/C(=C/C=C/c2cccs2)S1`
ZINC1748084	0.568	284.2 Da LogP 1.87 TPSA 65.7	✓ Ro5	✓ Clean	`O=c1[nH]c(C(F)(F)F)c(CCc2ccccc2)c(=O)[nH]1`
ZINC4523642	0.568	213.2 Da LogP -1.18 TPSA 106.3	✓ Ro5	✓ Clean	`CN(C)Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O`
ZINC4934073	0.568	242.2 Da LogP 0.99 TPSA 75.3	✓ Ro5	Alert	`O=C1NC(=O)C(=C/C=C\c2ccccc2)C(=O)N1`
ZINC44441064	0.566	317.3 Da LogP 0.28 TPSA 104.0	✓ Ro5	✓ Clean	`COc1ccccc1CCNC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O`
ZINC1745635	0.564	226.3 Da LogP 3.17 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(CCc2ccccc2)c1`
ZINC2298133959	0.564	230.3 Da LogP 2.16 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc2cc(CCO)ccc12`
ZINC2282824	0.563	288.3 Da LogP 2.10 TPSA 79.6	✓ Ro5	Alert	`CCCCN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O`
ZINC459292	0.563	342.7 Da LogP 3.16 TPSA 79.6	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/C=C/c1ccco1`
ZINC969509	0.563	213.1 Da LogP -2.12 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1`

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.