Protein profile

VK055_3786

peptide deformylase

Genome: KpATCC43816

Gene: def AIK82341.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H3U3

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Amino acids 164

Annotations 1

Features 25

PDB binders 12

Druggability 0.03

Overview

Basic information about this protein and its source genome.

Accession: VK055_3786
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: def AIK82341.1
Status: annotated
Amino acids: 164
Structure source: AlphaFold + ColabFold

GO:0042586 Catalysis of the reaction: formyl-L-methionyl peptide + H2O = formate + methionyl peptide.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 32.298
Human E-value: 3.64e-16
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 93.293
DEG E-value: 1.45e-110
Localization: Cytoplasmic
ColabFold pLDDT: 97.06

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 0.03

Structure A0A0H3H3U3

Pocket Pocket 1

P2Rank 0.602

Structure A0A0H3H3U3

Pocket Pocket 1

ColabFold model

FPocket 0.259 · Pocket 1

P2Rank 0.679 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 277 / 4744 genomes with a hit

Normalized 0.058

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0042586 Catalysis of the reaction: formyl-L-methionyl peptide + H2O = formate + methionyl peptide.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
2	159	PANTHER	PTHR10458	PEPTIDE DEFORMYLASE
2	159	InterPro	IPR023635	Peptide deformylase
1	155	NCBIfam	TIGR00079	peptide deformylase
1	155	InterPro	IPR023635	Peptide deformylase
1	163	FunFam	G3DSA:3.90.45.10:FF:000001	Peptide deformylase
2	159	SUPERFAMILY	SSF56420	Peptide deformylase
2	159	InterPro	IPR036821	Peptide deformylase superfamily
96	114	PRINTS	PR01576	Peptide deformylase signature
96	114	InterPro	IPR023635	Peptide deformylase
28	57	PRINTS	PR01576	Peptide deformylase signature
28	57	InterPro	IPR023635	Peptide deformylase
84	95	PRINTS	PR01576	Peptide deformylase signature
84	95	InterPro	IPR023635	Peptide deformylase
115	144	PRINTS	PR01576	Peptide deformylase signature
115	144	InterPro	IPR023635	Peptide deformylase
1	163	PIRSF	PIRSF004749	Pep_def
1	163	InterPro	IPR023635	Peptide deformylase
1	164	Gene3D	G3DSA:3.90.45.10	Peptide deformylase
1	164	InterPro	IPR036821	Peptide deformylase superfamily
1	138	CDD	cd00487	Pep_deformylase
1	138	InterPro	IPR023635	Peptide deformylase
2	147	Pfam	PF01327	Polypeptide deformylase
2	147	InterPro	IPR023635	Peptide deformylase
1	157	Hamap	MF_00163	Peptide deformylase [def].
1	157	InterPro	IPR023635	Peptide deformylase

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_A0A0H3H3U3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3786	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				7.47	0.393
2				0.82	0.003

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				0.259

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				8.45	0.451

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.

162 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
2BB	3K6L	P0A6K3	345.4 Da LogP 0.13 TPSA 119.0	✓ Ro5	✓ Clean	`CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)N…`
BB1	1G27	P0A6K3	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(…`
BB2	1G2A	P0A6K3	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1C…`
GNR	1S17	Q9I7A8	238.3 Da LogP 0.99 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)NC(=O)[C@H](S2)CC(=O)NO`
H2S	4AL2	P0A6K3	34.1 Da LogP 0.11 TPSA 0.0	✓ Ro5	✓ Clean	`S`
K1U	6JEU	B0VNL8	342.4 Da LogP 3.46 TPSA 71.4	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2`
K2U	6JEV	B0VNL8	316.4 Da LogP 3.57 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2`
K3U	6JEW	B0VNL8	366.4 Da LogP 4.94 TPSA 34.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2`
LHY	6JEX	B0VNL8	224.2 Da LogP 0.37 TPSA 98.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)NO`
MHA	1IX1	Q9I7A8	190.2 Da LogP -2.06 TPSA 120.9	✓ Ro5	✓ Clean	`C(C(=O)N)N(CC(=O)O)CC(=O)O`
MLN	1BSJ	P0A6K3	445.4 Da LogP 2.73 TPSA 168.1	✓ Ro5	✓ Clean	`CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)…`
SB7	2AI8	P0A6K3	181.2 Da LogP 1.26 TPSA 43.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CCCN(CO)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
CHEMBL365416	Q9JN24	9.66	397.6 Da LogP 3.01 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCC…`
CHEMBL364836	Q9JN24	9.64	383.5 Da LogP 2.62 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCC…`
CHEMBL441502	Q9JN24	9.48	369.5 Da LogP 2.23 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCN…`
CHEMBL156257	Q9JN24	9.30	509.6 Da LogP 3.56 TPSA 99.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL156414	Q9JN24	9.22	491.6 Da LogP 3.42 TPSA 99.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL421252	Q9JN24	9.17	369.5 Da LogP 2.23 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)C(CN(O)C=O)CCCCCCCCCNC1=O`
CHEMBL156033	Q9JN24	9.00	392.5 Da LogP 3.06 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(OC)cc…`
CHEMBL156163	Q9JN24	9.00	534.7 Da LogP 2.70 TPSA 113.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL158092	Q9JN24	9.00	523.6 Da LogP 3.68 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL156187	Q9JN24	8.70	516.7 Da LogP 2.56 TPSA 113.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL156547	Q9JN24	8.70	404.5 Da LogP 3.15 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL157738	Q9JN24	8.70	487.6 Da LogP 3.41 TPSA 110.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL160164	Q9JN24	8.70	505.6 Da LogP 3.54 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL345440	Q9JN24	8.70	552.7 Da LogP 2.84 TPSA 113.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL346291	Q9JN24	8.70	585.8 Da LogP 2.90 TPSA 105.7	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL346581	Q9JN24	8.70	523.6 Da LogP 3.68 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL347445	Q9JN24	8.70	605.8 Da LogP 3.94 TPSA 96.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL347977	Q9JN24	8.70	621.8 Da LogP 3.18 TPSA 105.7	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL348314	Q9JN24	8.70	505.6 Da LogP 3.54 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL348888	Q9JN24	8.70	473.6 Da LogP 3.28 TPSA 99.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL154703	Q9JN24	8.52	362.5 Da LogP 3.05 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccc1)C(…`
CHEMBL156201	Q9JN24	8.52	380.5 Da LogP 3.19 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(F)cc1…`
CHEMBL156427	Q9JN24	8.52	363.5 Da LogP 2.45 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccn1)C(…`
CHEMBL157091	Q9JN24	8.52	418.5 Da LogP 3.45 TPSA 95.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C…`
CHEMBL157797	Q9JN24	8.52	406.5 Da LogP 3.58 TPSA 86.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL188671	Q9JN24	8.52	384.5 Da LogP 1.31 TPSA 124.8	✓ Ro5	✓ Clean	`NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O`
CHEMBL409416	Q9JN24	8.52	569.8 Da LogP 3.66 TPSA 96.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL155998	Q9JN24	8.40	455.6 Da LogP 2.43 TPSA 132.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NS(C)…`
CHEMBL156543	Q9JN24	8.40	402.5 Da LogP 3.80 TPSA 99.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1cc2ccccc2…`
CHEMBL156546	Q9JN24	8.40	428.5 Da LogP 4.19 TPSA 99.9	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL160493	Q9JN24	8.30	447.6 Da LogP 2.89 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N2CCO…`
CHEMBL1643873	Q9I7A8	8.30	399.5 Da LogP 3.21 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccc…`
CHEMBL1796096	Q9JN24	8.30	377.4 Da LogP 2.30 TPSA 94.3	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccc…`
CHEMBL347204	Q9JN24	8.30	352.4 Da LogP 2.65 TPSA 99.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccco1)C(C…`
CHEMBL1796098	Q9JN24	8.22	377.4 Da LogP 2.30 TPSA 94.3	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1cco…`
CHEMBL330263	Q9JN24	8.22	375.5 Da LogP 1.75 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)(C)SC)C(=O…`
CHEMBL350211	Q9JN24	8.22	603.8 Da LogP 3.04 TPSA 105.7	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL160513	Q9JN24	8.15	487.6 Da LogP 3.41 TPSA 110.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL1796103	Q9JN24	8.15	418.5 Da LogP 2.72 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O…`
CHEMBL422175	Q9JN24	8.15	387.5 Da LogP 2.93 TPSA 110.5	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(C#N)c…`
CHEMBL84969	Q9JN24	8.15	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C`
CHEMBL157712	Q9JN24	8.10	419.5 Da LogP 3.01 TPSA 115.8	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NC(C)…`
CHEMBL1643872	Q9I7A8	8.10	399.5 Da LogP 3.21 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccc2cccc…`
CHEMBL1796230	Q9JN24	8.10	377.4 Da LogP 2.35 TPSA 103.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1)…`
CHEMBL346544	Q9JN24	8.10	377.5 Da LogP 2.64 TPSA 112.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N)cc1…`
CHEMBL347418	Q9JN24	8.10	378.5 Da LogP 2.76 TPSA 106.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(O)cc1…`
CHEMBL157687	Q9JN24	8.05	587.8 Da LogP 3.80 TPSA 96.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL1796080	Q9JN24	8.05	383.5 Da LogP 2.81 TPSA 90.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)…`
CHEMBL1796228	Q9JN24	8.05	470.5 Da LogP 4.12 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1cc…`
CHEMBL3706628	Q9JN24	8.05	417.6 Da LogP 3.15 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCc2cccc…`
CHEMBL156080	Q9JN24	8.00	466.6 Da LogP 2.85 TPSA 120.8	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL1643875	Q9I7A8	8.00	355.5 Da LogP 2.48 TPSA 98.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC1CCCC1)C…`
CHEMBL1796097	Q9JN24	8.00	363.4 Da LogP 1.91 TPSA 94.3	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccoc1`
CHEMBL1796101	Q9JN24	8.00	388.5 Da LogP 2.71 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc…`
CHEMBL1796104	Q9JN24	8.00	432.5 Da LogP 3.11 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(…`
CHEMBL1796105	Q9JN24	8.00	418.5 Da LogP 2.72 TPSA 102.4	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)…`
CHEMBL1796225	Q9JN24	8.00	406.5 Da LogP 2.85 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc…`
CHEMBL1796226	Q9JN24	8.00	420.5 Da LogP 3.24 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1cc…`
CHEMBL329677	Q9JN24	8.00	441.6 Da LogP 1.97 TPSA 116.3	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(=O)…`
CHEMBL419878	Q9JN24	8.00	355.5 Da LogP 1.79 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCC1)C(C…`
CHEMBL91263	Q9JN24	8.00	383.5 Da LogP 2.43 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C)CC1…`
CHEMBL92954	Q9JN24	8.00	363.5 Da LogP 1.46 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)…`
CHEMBL94000	Q9JN24	8.00	411.5 Da LogP 2.00 TPSA 107.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=…`
CHEMBL1208984	Q9I7A8	7.96	419.5 Da LogP 2.36 TPSA 108.0	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)…`
CHEMBL78128	Q9JN24	7.96	342.4 Da LogP 1.87 TPSA 112.6	✓ Ro5	✓ Clean	`CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1`
CHEMBL361449	Q9JN24	7.92	426.6 Da LogP 1.49 TPSA 127.8	✓ Ro5	✓ Clean	`CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCC…`
CHEMBL1208855	Q9I7A8	7.89	420.5 Da LogP 2.37 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCC1)…`
CHEMBL1208856	Q9I7A8	7.89	420.5 Da LogP 2.37 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1…`
CHEMBL188894	Q9JN24	7.86	355.5 Da LogP 1.84 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCNC…`
CHEMBL1208854	Q9I7A8	7.82	406.5 Da LogP 1.98 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CC1)C…`
CHEMBL1643874	Q9I7A8	7.80	329.4 Da LogP 1.94 TPSA 98.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC(C)C)C(C…`
CHEMBL1788203	Q9JN24	7.80	285.4 Da LogP 1.91 TPSA 83.5	✓ Ro5	✓ Clean	`CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1`
CHEMBL1208985	Q9I7A8	7.77	404.5 Da LogP 2.75 TPSA 110.8	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N(CC(=O)NO)C…`
CHEMBL1208983	Q9I7A8	7.72	395.5 Da LogP 2.42 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)N(CC(=O)NO)CC1…`
CHEMBL1796089	Q9JN24	7.70	391.4 Da LogP 2.46 TPSA 81.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccc(…`
CHEMBL1796102	Q9JN24	7.70	402.5 Da LogP 3.10 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1cc…`
CHEMBL1796106	Q9JN24	7.70	432.5 Da LogP 3.11 TPSA 102.4	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O…`
CHEMBL1796229	Q9JN24	7.70	402.5 Da LogP 3.15 TPSA 102.0	✓ Ro5	✓ Clean	`O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc…`
CHEMBL328803	Q9JN24	7.70	459.6 Da LogP 3.65 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(Cc2cc…`
CHEMBL423047	Q9JN24	7.70	473.5 Da LogP 3.56 TPSA 115.8	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NC(=O…`
CHEMBL88281	Q9JN24	7.70	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C…`
CHEMBL88547	Q9JN24	7.70	435.5 Da LogP 1.74 TPSA 116.3	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCC(=O)OCc1cccc…`
CHEMBL88780	Q9JN24	7.70	300.4 Da LogP 1.76 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(C)=O)C(C)(C)C`
CHEMBL90012	Q9JN24	7.70	315.4 Da LogP 0.87 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)C`
CHEMBL90401	Q9JN24	7.70	331.4 Da LogP -0.16 TPSA 110.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)CO`
CHEMBL90925	Q9JN24	7.70	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)CC`
CHEMBL91903	Q9JN24	7.70	371.5 Da LogP 1.03 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCOCC1)C(…`
CHEMBL92844	Q9JN24	7.70	372.5 Da LogP -0.73 TPSA 154.3	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O…`
CHEMBL93381	Q9JN24	7.70	345.4 Da LogP 0.50 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)C…`
CHEMBL1209868	Q9I7A8	7.68	422.5 Da LogP 2.61 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC(C)C)CC(=O)NO)…`
CHEMBL1643868	Q9I7A8	7.66	378.5 Da LogP 2.67 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(OC)…`
CHEMBL360609	Q9JN24	7.64	392.5 Da LogP 1.89 TPSA 124.8	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN)C(=O)Nc1c…`
CHEMBL78001	Q9JN24	7.64	335.4 Da LogP 3.07 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1`
CHEMBL365910	Q9JN24	7.60	439.6 Da LogP 4.18 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCC…`
CHEMBL386468	Q9JN24	7.57	417.3 Da LogP 3.68 TPSA 80.6	✓ Ro5	✓ Clean	`O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12`
CHEMBL1209044	Q9I7A8	7.55	398.5 Da LogP 0.97 TPSA 111.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)NO)CC…`
CHEMBL1643864	Q9I7A8	7.54	434.5 Da LogP 2.76 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)NO)CC1CCCC…`
MDB	Q9I7A8	7.54	434.5 Da LogP 2.76 TPSA 120.0	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)N…`
CHEMBL1796227	Q9JN24	7.52	456.5 Da LogP 3.73 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc…`
CHEMBL90406	Q9JN24	7.52	316.4 Da LogP 1.34 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)OC)C(C)(C)C`

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
ZINC3871391	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@@H…`
ZINC3871392	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@…`
ZINC3871393	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@…`
ZINC3871658	1.000	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(…`
ZINC3979014	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]…`
ZINC7996740	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H…`
ZINC2572719	0.800	279.3 Da LogP 2.60 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1`
ZINC2572720	0.800	279.3 Da LogP 2.60 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccccc1`
ZINC108934	0.775	236.3 Da LogP 1.24 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC108937	0.775	236.3 Da LogP 1.24 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC141302	0.756	250.3 Da LogP 1.63 TPSA 58.2	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC141303	0.756	250.3 Da LogP 1.63 TPSA 58.2	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC2874464	0.744	264.4 Da LogP 2.02 TPSA 58.2	✓ Ro5	✓ Clean	`CCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC2874465	0.744	264.4 Da LogP 2.02 TPSA 58.2	✓ Ro5	✓ Clean	`CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC34143663	0.744	293.4 Da LogP 2.69 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C`
ZINC34143664	0.744	293.4 Da LogP 2.69 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C`
ZINC38956631	0.744	278.4 Da LogP 2.00 TPSA 81.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CC(N)=O)Cc1ccccc1`
ZINC75182727	0.744	278.4 Da LogP 2.00 TPSA 81.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CC(N)=O)Cc1ccccc1`
ZINC6536002	0.738	314.4 Da LogP 2.83 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1O`
ZINC6536004	0.738	314.4 Da LogP 2.83 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1O`
ZINC82998	0.738	298.4 Da LogP 3.13 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1`
ZINC83001	0.738	298.4 Da LogP 3.13 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1`
ZINC89284	0.738	265.3 Da LogP 0.68 TPSA 101.3	✓ Ro5	✓ Clean	`NC(=O)NC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC89285	0.738	265.3 Da LogP 0.68 TPSA 101.3	✓ Ro5	✓ Clean	`NC(=O)NC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC2861584	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1Br`
ZINC2861585	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1Br`
ZINC833990	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)cc1`
ZINC833992	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)cc1`
ZINC2171256	0.721	266.3 Da LogP 0.60 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)NCCO`
ZINC2171257	0.721	266.3 Da LogP 0.60 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)NCCO`
ZINC65882	0.721	264.4 Da LogP 2.01 TPSA 58.2	✓ Ro5	✓ Clean	`CC(C)NC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC65884	0.721	264.4 Da LogP 2.01 TPSA 58.2	✓ Ro5	✓ Clean	`CC(C)NC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC8035025	0.721	262.3 Da LogP 1.77 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)NC1CC1`
ZINC8035026	0.721	262.3 Da LogP 1.77 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)NC1CC1`
ZINC3681394	0.718	223.3 Da LogP 1.57 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C[C@H]1Sc2ccccc2NC1=O`
ZINC58250	0.718	223.3 Da LogP 1.57 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC11616941	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@@H](O)C(=O)…`
ZINC11616943	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)C(=O)N…`
ZINC1544157	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)N…`
ZINC2555041	0.714	251.3 Da LogP 2.11 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1`
ZINC2558962	0.714	251.3 Da LogP 2.11 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1`
ZINC27079413	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO…`
ZINC43771549	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C(=O)N…`
ZINC575447537	0.714	253.3 Da LogP 3.09 TPSA 38.3	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CF)Cc1ccccc1`
ZINC575447540	0.714	253.3 Da LogP 3.09 TPSA 38.3	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CF)Cc1ccccc1`
ZINC1751582	0.711	278.4 Da LogP 2.41 TPSA 58.2	✓ Ro5	✓ Clean	`CCCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC1751585	0.711	278.4 Da LogP 2.41 TPSA 58.2	✓ Ro5	✓ Clean	`CCCCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC35837928	0.711	269.1 Da LogP 1.98 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccc(Br)cc12)NO`
ZINC178779	0.707	340.4 Da LogP 4.07 TPSA 64.3	✓ Ro5	✓ Clean	`O=C(C[C@@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccccc1`
ZINC178782	0.707	340.4 Da LogP 4.07 TPSA 64.3	✓ Ro5	✓ Clean	`O=C(C[C@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccccc1`

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.