Protein profile

VK055_2379

1-deoxy-D-xylulose 5-phosphate reductoisomerase

Genome: KpATCC43816

Gene: AIK80976.1 dxr Structure source: AlphaFold + ColabFold UniProt A0A0H3GJN7

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Amino acids 400

Annotations 8

Features 24

PDB binders 7

Druggability 0.956

Overview

Basic information about this protein and its source genome.

Accession: VK055_2379
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80976.1 dxr
Status: annotated
Amino acids: 400
Structure source: AlphaFold + ColabFold

1.1.1.267

GO:0030604 Catalysis of the reaction: 2-C-methyl-D-erythritol 4-phosphate + NADP+ = 1-deoxy-D-xylulose 5-phosphate + H+ + NADPH. GO:0005515 Binding to a protein. GO:0046872 Binding to a metal ion. GO:0070402 Binding to the reduced form, NADPH, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions. GO:0008299 The chemical reactions and pathways resulting in the formation of an isoprenoid compound, isoprene (2-methylbuta-1,3-diene) or compounds containing or derived from linked isoprene (3-methyl-2-butenylene) residues. GO:0030145 Binding to a manganese ion (Mn).

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 80.808
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 97.08

Selected Druggability evidence

AlphaFold / UniProt model

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 0.956

Structure A0A0H3GJN7

Pocket Pocket 1

P2Rank 0.943

Structure A0A0H3GJN7

Pocket Pocket 1

ColabFold model

FPocket 0.918 · Pocket 1

P2Rank 0.956 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 203 / 4744 genomes with a hit

Normalized 0.043

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

1.1.1.267

Gene Ontology (GO)

GO:0030604 Catalysis of the reaction: 2-C-methyl-D-erythritol 4-phosphate + NADP+ = 1-deoxy-D-xylulose 5-phosphate + H+ + NADPH.
GO:0005515 Binding to a protein.
GO:0046872 Binding to a metal ion.
GO:0070402 Binding to the reduced form, NADPH, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions.
GO:0008299 The chemical reactions and pathways resulting in the formation of an isoprenoid compound, isoprene (2-methylbuta-1,3-diene) or compounds containing or derived from linked isoprene (3-methyl-2-butenylene) residues.
GO:0030145 Binding to a manganese ion (Mn).
GO:0051484 OBSOLETE. The chemical reactions and pathways resulting in the formation of isopentenyl diphosphate by the mevalonate-independent pathway that contributes to terpenoid biosynthesis. Isopentenyl diphosphate (IPP) is the fundamental unit in isoprenoid biosynthesis and is biosynthesized from pyruvate and glyceraldehyde 3-phosphate via intermediates, including 1-deoxy-D-xylulose 5-phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
1	399	PIRSF	PIRSF006205	Dxp_reductoisomrs
1	399	InterPro	IPR003821	1-deoxy-D-xylulose 5-phosphate reductoisomerase
1	150	Gene3D	G3DSA:3.40.50.720	-
1	15	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
2	150	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
2	150	InterPro	IPR036291	NAD(P)-binding domain superfamily
271	387	Pfam	PF13288	DXP reductoisomerase C-terminal domain
271	387	InterPro	IPR026877	DXP reductoisomerase C-terminal domain
1	397	NCBIfam	TIGR00243	1-deoxy-D-xylulose-5-phosphate reductoisomerase
1	397	InterPro	IPR003821	1-deoxy-D-xylulose 5-phosphate reductoisomerase
146	239	Pfam	PF08436	1-deoxy-D-xylulose 5-phosphate reductoisomerase C-terminal domain
146	239	InterPro	IPR013644	1-deoxy-D-xylulose 5-phosphate reductoisomerase, C-terminal
126	274	SUPERFAMILY	SSF55347	Glyceraldehyde-3-phosphate dehydrogenase-like, C-terminal domain
312	397	Gene3D	G3DSA:1.10.1740.10	-
312	397	FunFam	G3DSA:1.10.1740.10:FF:000004	1-deoxy-D-xylulose 5-phosphate reductoisomerase
1	150	FunFam	G3DSA:3.40.50.720:FF:000045	1-deoxy-D-xylulose 5-phosphate reductoisomerase
4	392	Hamap	MF_00183	1-deoxy-D-xylulose 5-phosphate reductoisomerase [dxr].
4	392	InterPro	IPR003821	1-deoxy-D-xylulose 5-phosphate reductoisomerase
301	393	SUPERFAMILY	SSF69055	1-deoxy-D-xylulose-5-phosphate reductoisomerase, C-terminal domain
301	393	InterPro	IPR036169	DXP reductoisomerase, C-terminal domain superfamily
2	393	PANTHER	PTHR30525	1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE
2	393	InterPro	IPR003821	1-deoxy-D-xylulose 5-phosphate reductoisomerase
4	132	Pfam	PF02670	1-deoxy-D-xylulose 5-phosphate reductoisomerase
4	132	InterPro	IPR013512	1-deoxy-D-xylulose 5-phosphate reductoisomerase, N-terminal

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 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GJN7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2379	ColabFold	—	—	full sequence	—	Loaded

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				0.956
4				0.488
22				0.341

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	19.95	0.847
2	3.47	0.126
3	1.37	0.016

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				0.918
8				0.231

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	21.82	0.874
2	4.78	0.212
3	2.31	0.059

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.

99 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
C0K	3R0I	P45568	309.2 Da LogP 1.81 TPSA 98.1	✓ Ro5	✓ Clean	`CN(C(=O)CC[C@@H](c1ccc(c(c1)F)F)P(=O)(O)O)O`
CBQ	1T1S	P45568	302.5 Da LogP 0.79 TPSA 140.0	✓ Ro5	✓ Clean	`c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O`
DXP	1Q0Q	P45568	214.1 Da LogP -1.59 TPSA 124.3	✓ Ro5	✓ Clean	`CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O`
IMB	1T1R	P45568	318.2 Da LogP 1.29 TPSA 140.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O`
SRT	5KRV	Q8DBF5	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@H](C(=O)O)O)(C(=O)O)O`
SYC	3ANL	P45568	173.1 Da LogP 0.76 TPSA 70.4	✓ Ro5	✓ Clean	`c1ccnc(c1)CP(=O)(O)O`
SYE	3ANN	P45568	223.2 Da LogP 1.91 TPSA 70.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)ccc(n2)CP(=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
CHEMBL4567904	W8T2T2	7.89	313.2 Da LogP 1.38 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(CSC(c1cc(F)cc(F)c1)P(=O)(O)O)NO`
CHEMBL4590343	W8T2T2	7.75	327.2 Da LogP 1.72 TPSA 98.1	✓ Ro5	✓ Clean	`CN(O)C(=O)CSC(c1cc(F)cc(F)c1)P(=O)(O)O`
FOM	P45568	7.70	183.1 Da LogP -0.60 TPSA 98.1	✓ Ro5	✓ Clean	`C(CN(C=O)O)CP(=O)(O)O`
CHEMBL4474216	W8T2T2	7.66	323.3 Da LogP 1.82 TPSA 106.9	✓ Ro5	✓ Clean	`CSc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1`
F98	P45568	7.55	197.1 Da LogP -0.21 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(CCCP(=O)(O)O)O`
CHEMBL258981	P45568	7.32	197.1 Da LogP -0.21 TPSA 98.1	✓ Ro5	✓ Clean	`CN(O)C(=O)CCCP(=O)(O)O`
CHEMBL204406	P45568	7.30	209.1 Da LogP -0.21 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)C[C@@H]1C[C@H]1P(=O)(O)O`
CHEMBL607359	P45568	7.27	211.2 Da LogP 0.18 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CCC(C)P(=O)(O)O`
CHEMBL204106	P45568	7.23	328.1 Da LogP 2.45 TPSA 98.1	✓ Ro5	✓ Clean	`O=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O`
CHEMBL606521	P45568	7.19	195.1 Da LogP -0.08 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)C/C=C/P(=O)(O)O`
CHEMBL3341763	P45568	7.16	303.3 Da LogP 1.54 TPSA 107.3	✓ Ro5	✓ Clean	`COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1`
CHEMBL1651835	P45568	7.00	307.7 Da LogP 2.19 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CC[C@H](c1ccc(Cl)cc1)P(=O)(O)O`
CHEMBL206189	P45568	7.00	307.7 Da LogP 2.19 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CCC(c1ccc(Cl)cc1)P(=O)(O)O`
CHEMBL607492	P45568	7.00	259.2 Da LogP 1.09 TPSA 98.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N(O)CCCP(=O)(O)O`
CHEMBL204107	P45568	6.92	342.1 Da LogP 2.84 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O`
DCV	P45568	6.92	342.1 Da LogP 2.84 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(CC[C@H](c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O`
CHEMBL3342259	P45568	6.85	289.2 Da LogP 1.20 TPSA 116.1	✓ Ro5	✓ Clean	`COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1`
CHEMBL205339	P45568	6.81	289.2 Da LogP 1.15 TPSA 107.3	✓ Ro5	✓ Clean	`COc1ccc(C(CCN(O)C=O)P(=O)(O)O)cc1`
CHEMBL380319	P45568	6.80	209.1 Da LogP -0.21 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CC1CC1P(=O)(O)O`
CHEMBL4592986	W8T2T2	6.80	351.3 Da LogP 1.46 TPSA 116.5	✓ Ro5	✓ Clean	`COc1cc(OC)cc(C(SCC(=O)N(C)O)P(=O)(O)O)c1`
CHEMBL1161784	P45568	6.77	183.1 Da LogP -0.55 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(CCCP(=O)(O)O)NO`
CHEMBL607488	P45568	6.75	266.0 Da LogP 0.58 TPSA 98.1	✓ Ro5	✓ Clean	`O=C(C(Cl)Cl)N(O)CCCP(=O)(O)O`
CHEMBL2164257	W8T2T2	6.66	205.1 Da LogP -4.23 TPSA 100.9	✓ Ro5	✓ Clean	`O=CN(O)CCCP(=O)([O-])O.[Na+]`
CHEMBL607412	P45568	6.64	309.3 Da LogP 2.24 TPSA 98.1	✓ Ro5	✓ Clean	`O=C(c1cccc2ccccc12)N(O)CCCP(=O)(O)O`
CHEMBL205052	P45568	6.55	273.2 Da LogP 1.53 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CCC(c1ccccc1)P(=O)(O)O`
CHEMBL2164256	P45568	6.54	287.3 Da LogP 1.84 TPSA 98.1	✓ Ro5	✓ Clean	`Cc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1`
CHEMBL4447571	W8T2T2	6.54	291.3 Da LogP 1.41 TPSA 106.9	✓ Ro5	✓ Clean	`Cc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1`
CHEMBL1651834	P45568	6.51	273.2 Da LogP 1.53 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CC[C@H](c1ccccc1)P(=O)(O)O`
CHEMBL205091	P45568	6.50	195.1 Da LogP -0.60 TPSA 98.1	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H]1C[C@H]1P(=O)(O)O`
CHEMBL3342260	P45568	6.50	333.3 Da LogP 1.55 TPSA 116.5	✓ Ro5	✓ Clean	`COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1OC`
CHEMBL1651833	P45568	6.40	287.3 Da LogP 1.84 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CC[C@H](c1ccc(C)cc1)P(=O)(O)O`
CHEMBL205053	P45568	6.40	287.3 Da LogP 1.84 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CCC(c1ccc(C)cc1)P(=O)(O)O`
CHEMBL3342262	P45568	6.35	305.2 Da LogP 0.74 TPSA 116.5	✓ Ro5	✓ Clean	`COc1ccc(C(OCC(=O)N(C)O)P(=O)(O)O)cc1`
CHEMBL1651832	P45568	6.34	303.3 Da LogP 1.54 TPSA 107.3	✓ Ro5	✓ Clean	`COc1ccc([C@@H](CCN(O)C(C)=O)P(=O)(O)O)cc1`
CHEMBL380142	P45568	6.34	303.3 Da LogP 1.54 TPSA 107.3	✓ Ro5	✓ Clean	`COc1ccc(C(CCN(O)C(C)=O)P(=O)(O)O)cc1`
CHEMBL606611	P45568	6.19	211.2 Da LogP 0.04 TPSA 98.1	✓ Ro5	✓ Clean	`CC(=O)N(O)CC(C)CP(=O)(O)O`
CHEMBL4544750	W8T2T2	6.17	337.3 Da LogP 1.12 TPSA 125.3	✓ Ro5	✓ Clean	`COc1cc(OC)cc(C(SCC(=O)NO)P(=O)(O)O)c1`
CHEMBL3342258	P45568	6.16	273.2 Da LogP 1.50 TPSA 106.9	✓ Ro5	✓ Clean	`Cc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1`
CHEMBL607413	P45568	6.15	225.2 Da LogP 0.57 TPSA 98.1	✓ Ro5	✓ Clean	`CCC(CCN(O)C(C)=O)P(=O)(O)O`
SYD	P45568	6.08	249.2 Da LogP 2.43 TPSA 70.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(nc2)CP(=O)(O)O`
CHEMBL607353	P45568	6.00	374.3 Da LogP 0.75 TPSA 136.4	✓ Ro5	✓ Clean	`O=C(CCCOc1ccccc1)NCC(=O)N(O)CCCP(=O)(O)O`
CHEMBL3422253	W8T2T2	—	309.2 Da LogP -2.37 TPSA 100.9	✓ Ro5	✓ Clean	`CN(O)C(=O)CC(Cc1ccccc1)CP(=O)([O-])O.[Na+]`

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
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1999562	0.645	267.1 Da LogP 0.31 TPSA 128.0	✓ Ro5	✓ Clean	`O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O`
ZINC1529626	0.633	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC1532567	0.633	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532851	0.633	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC30320708	0.633	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC3870277	0.633	310.1 Da LogP -2.50 TPSA 191.0	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC27644247	0.618	230.3 Da LogP 0.09 TPSA 111.2	✓ Ro5	✓ Clean	`CCCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC5830339	0.613	231.1 Da LogP -2.68 TPSA 156.5	1 viol.	✓ Clean	`O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC5497290	0.600	260.3 Da LogP 1.80 TPSA 81.1	✓ Ro5	✓ Clean	`CN(O)C(=O)CCCCCCCCC(=O)N(C)O`
ZINC1560405156	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O`
ZINC1560405157	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O`
ZINC196899382	0.588	228.2 Da LogP -0.14 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O`
ZINC4155291	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@H](N)C(=O)O`
ZINC4155299	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@@H](N)C(=O)O`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC5940604	0.576	283.1 Da LogP -0.37 TPSA 148.2	✓ Ro5	✓ Clean	`O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O`
ZINC1529718	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@H](N)C(=O)O`
ZINC1546170	0.571	216.3 Da LogP -0.30 TPSA 111.2	✓ Ro5	✓ Clean	`CCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC2560273	0.571	202.3 Da LogP -0.69 TPSA 111.2	✓ Ro5	✓ Clean	`CCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC4543782	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@@H](N)C(=O)O`
ZINC7997269	0.571	205.3 Da LogP 0.07 TPSA 99.2	✓ Ro5	✓ Clean	`CSC(=N)NCCC[C@@H](N)C(=O)O`
ZINC13283860	0.567	284.4 Da LogP 4.57 TPSA 25.8	✓ Ro5	✓ Clean	`c1ccc2nc(CCc3ccc4ccccc4n3)ccc2c1`
ZINC1744468	0.567	270.3 Da LogP 4.37 TPSA 25.8	✓ Ro5	✓ Clean	`c1ccc2nc(Cc3ccc4ccccc4n3)ccc2c1`
ZINC3873635	0.565	204.2 Da LogP 0.34 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(CCCCCCC(=O)NO)NO`
ZINC5178518	0.565	218.3 Da LogP 0.73 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(CCCCCCCC(=O)NO)NO`
ZINC5496762	0.565	232.3 Da LogP 1.12 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(CCCCCCCCC(=O)NO)NO`
ZINC5496778	0.565	260.3 Da LogP 1.90 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(CCCCCCCCCCC(=O)NO)NO`
ZINC3122018	0.564	297.3 Da LogP 3.98 TPSA 39.2	✓ Ro5	✓ Clean	`CO[P@@](=O)(Cc1ccc2ccccc2n1)c1ccccc1`
ZINC391654	0.564	297.3 Da LogP 3.98 TPSA 39.2	✓ Ro5	✓ Clean	`CO[P@](=O)(Cc1ccc2ccccc2n1)c1ccccc1`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC13209107	0.559	229.2 Da LogP 2.85 TPSA 48.4	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1ccccn1)OCC`
ZINC218922593	0.559	204.2 Da LogP -1.32 TPSA 112.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CO)C(=O)O`

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.