Protein profile

PA0019

peptide deformylase

Genome: NC_002516.2

Gene: def PA0019 Structure source: Experimental + AlphaFold UniProt Q9I7A8

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Amino acids 168

Annotations 4

Features 25

PDB binders 12

Druggability 0.804

Overview

Basic information about this protein and its source genome.

Accession: PA0019
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: def PA0019
Status: annotated
Amino acids: 168
Structure source: Experimental + AlphaFold

3.5.1.88

GO:0046872 Binding to a metal ion. GO:0042586 Catalysis of the reaction: formyl-L-methionyl peptide + H2O = formate + methionyl peptide. GO:0006412 The cellular metabolic process in which a protein is formed, using the sequence of a mature mRNA or circRNA molecule to specify the sequence of amino acids in a polypeptide chain. Translation is mediated by the ribosome, and begins with the formation of a ternary complex between aminoacylated initiator methionine tRNA, GTP, and initiation factor 2, which subsequently associates with the small subunit of the ribosome and an mRNA or circRNA. Translation ends with the release of a polypeptide chain from the ribosome.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 32.727
Human E-value: 5.87e-20
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.804

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

3.5.1.88

Gene Ontology (GO)

GO:0046872 Binding to a metal ion.
GO:0042586 Catalysis of the reaction: formyl-L-methionyl peptide + H2O = formate + methionyl peptide.
GO:0006412 The cellular metabolic process in which a protein is formed, using the sequence of a mature mRNA or circRNA molecule to specify the sequence of amino acids in a polypeptide chain. Translation is mediated by the ribosome, and begins with the formation of a ternary complex between aminoacylated initiator methionine tRNA, GTP, and initiation factor 2, which subsequently associates with the small subunit of the ribosome and an mRNA or circRNA. Translation ends with the release of a polypeptide chain from the ribosome.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
4	161	NCBIfam	TIGR00079	peptide deformylase
4	161	InterPro	IPR023635	Peptide deformylase
1	168	FunFam	G3DSA:3.90.45.10:FF:000001	Peptide deformylase
1	168	Gene3D	G3DSA:3.90.45.10	Peptide deformylase
1	168	InterPro	IPR036821	Peptide deformylase superfamily
90	101	PRINTS	PR01576	Peptide deformylase signature
90	101	InterPro	IPR023635	Peptide deformylase
102	120	PRINTS	PR01576	Peptide deformylase signature
102	120	InterPro	IPR023635	Peptide deformylase
121	150	PRINTS	PR01576	Peptide deformylase signature
121	150	InterPro	IPR023635	Peptide deformylase
33	62	PRINTS	PR01576	Peptide deformylase signature
33	62	InterPro	IPR023635	Peptide deformylase
2	163	Hamap	MF_00163	Peptide deformylase [def].
2	163	InterPro	IPR023635	Peptide deformylase
1	168	PIRSF	PIRSF004749	Pep_def
1	168	InterPro	IPR023635	Peptide deformylase
4	153	Pfam	PF01327	Polypeptide deformylase
4	153	InterPro	IPR023635	Peptide deformylase
6	144	CDD	cd00487	Pep_deformylase
6	144	InterPro	IPR023635	Peptide deformylase
3	163	PANTHER	PTHR10458	PEPTIDE DEFORMYLASE
3	163	InterPro	IPR023635	Peptide deformylase
2	165	SUPERFAMILY	SSF56420	Peptide deformylase
2	165	InterPro	IPR036821	Peptide deformylase superfamily

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

5 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 1N5N	X-ray	1.80 Å	A,B	100.0% 1-168	PDBe RCSB PDBj File	Viewing
PDB 1IX1	X-ray	1.85 Å	A,B	100.0% 1-168	PDBe RCSB PDBj File	Loaded
PDB 8S1X	X-ray	1.88 Å	A	100.0% 1-168	PDBe RCSB PDBj File	Loaded
PDB 1S17	X-ray	1.95 Å	A,B	100.0% 1-168	PDBe RCSB PDBj File	Loaded
PDB 1LRY	X-ray	2.60 Å	A	99.4% 2-168	PDBe RCSB PDBj File	Loaded
AlphaFold PA0019	AlphaFold	—	—	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				0.804

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				16.48	0.779

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				0.788

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.

107 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
BB2	1IX1 1.85 Å Open crystal	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 1.95 Å Open crystal	238.3 Da LogP 0.99 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)NC(=O)[C@H](S2)CC(=O)NO`
MHA	1IX1 1.85 Å Open crystal	190.2 Da LogP -2.06 TPSA 120.9	✓ Ro5	✓ Clean	`C(C(=O)N)N(CC(=O)O)CC(=O)O`

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)(…`
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`
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).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1643873	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…`
CHEMBL1643872	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…`
CHEMBL1643875	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…`
CHEMBL1208984	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)…`
CHEMBL1208855	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	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…`
CHEMBL1208854	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	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…`
CHEMBL1208985	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	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…`
CHEMBL1209868	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	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)…`
CHEMBL1209044	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	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	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…`
CHEMBL1209867	7.51	448.6 Da LogP 3.15 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)N…`
CHEMBL1208916	7.50	434.5 Da LogP 2.76 TPSA 120.0	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1OC)C(=O)N(CC(=O…`
CHEMBL1208917	7.44	434.5 Da LogP 2.76 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)NO)…`
CHEMBL1208982	7.39	389.5 Da LogP 2.36 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)NO)CC…`
CHEMBL1643877	7.39	393.5 Da LogP 3.06 TPSA 108.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1O…`
FHF	7.39	381.4 Da LogP 3.19 TPSA 98.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1cc…`
CHEMBL1208857	7.38	392.5 Da LogP 1.73 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@@H](C)C(=O)N(CC(=O)NO)CC1CC…`
CHEMBL1209091	7.38	386.5 Da LogP 0.87 TPSA 120.0	✓ Ro5	✓ Clean	`COCCNC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(…`
CHEMBL1209043	7.37	410.5 Da LogP 2.81 TPSA 110.8	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)Nc1cccs1)C(=O)N(CC(=O)NO)CC…`
CHEMBL1643869	7.37	366.4 Da LogP 2.80 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(F)c…`
CHEMBL1643879	7.37	364.4 Da LogP 2.45 TPSA 111.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccn1)…`
CHEMBL1209041	7.33	396.5 Da LogP 2.12 TPSA 102.0	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)N1CCCCC1)C(=O)N(CC(=O)NO)CC…`
CHEMBL1209094	7.31	405.5 Da LogP 2.14 TPSA 123.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)Nc1cccnc1)C(=O)N(CC(=O)NO)C…`
CHEMBL1643876	7.31	363.5 Da LogP 3.06 TPSA 98.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1)…`
CHEMBL1209042	7.30	418.5 Da LogP 2.77 TPSA 102.0	✓ Ro5	✓ Clean	`CN(C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)…`
CHEMBL1643865	7.29	348.4 Da LogP 2.66 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccccc1)C…`
CHEMBL1208981	7.28	355.5 Da LogP 1.70 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(…`
CHEMBL1643871	7.28	349.4 Da LogP 2.06 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccncc1)C…`
CHEMBL1209092	7.27	405.5 Da LogP 2.14 TPSA 123.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)Nc1ccccn1)C(=O)N(CC(=O)NO)C…`
CHEMBL1209045	7.26	410.6 Da LogP 2.56 TPSA 110.8	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N(CC(=O)NO)C…`
CHEMBL1643866	7.22	314.4 Da LogP 2.01 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)C(C)C)C(C)C`
CHEMBL1208915	7.21	468.6 Da LogP 2.95 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)…`
CHEMBL1209093	7.19	405.5 Da LogP 2.14 TPSA 123.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)Nc1ccncc1)C(=O)N(CC(=O)NO)C…`
CHEMBL1643870	7.14	349.4 Da LogP 2.06 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccnc1)C…`
CHEMBL1208918	6.94	418.5 Da LogP 2.22 TPSA 111.2	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N(CC(=O)NO)CC1C…`
CHEMBL1643867	6.93	349.4 Da LogP 2.06 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccccn1)C…`
CHEMBL1643860	6.77	342.4 Da LogP 2.61 TPSA 87.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H]1CCCN1C(=O)OC(C)(…`
CHEMBL1643862	6.74	344.5 Da LogP 2.76 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)…`
CHEMBL1643863	6.48	316.4 Da LogP 2.12 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C`
CHEMBL1643861	6.22	358.5 Da LogP 3.15 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@H](NC(=O)OC(C)(C)C)C…`

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
ZINC126407	1.000	238.3 Da LogP 0.99 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)NO`
ZINC126410	1.000	238.3 Da LogP 0.99 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)NO`
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@@…`
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…`
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`
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…`
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…`
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`
ZINC534348	0.706	298.3 Da LogP 2.18 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O`
ZINC108851	0.705	312.4 Da LogP 2.81 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)NCc1ccccc1`
ZINC2477283	0.705	312.4 Da LogP 2.81 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)NCc1ccccc1`
ZINC83069	0.705	316.4 Da LogP 3.27 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1F`
ZINC83073	0.705	316.4 Da LogP 3.27 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1F`
ZINC65872	0.700	222.3 Da LogP 0.97 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC65873	0.700	222.3 Da LogP 0.97 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC75139248	0.700	319.4 Da LogP 2.56 TPSA 61.9	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1OC`
ZINC75139252	0.700	319.4 Da LogP 2.56 TPSA 61.9	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@H]1CCCN1C(=O)Nc1ccccc1OC`
ZINC17322867	0.696	292.4 Da LogP 2.80 TPSA 58.2	✓ Ro5	✓ Clean	`CCCCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC17322869	0.696	292.4 Da LogP 2.80 TPSA 58.2	✓ Ro5	✓ Clean	`CCCCCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC2367198	0.694	264.3 Da LogP 1.78 TPSA 78.4	✓ Ro5	✓ Clean	`CC[C@@H](C)NC(=O)N[C@@H](Cc1ccccc1)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.