Protein profile

PA4418

penicillin-binding protein 3

Genome: NC_002516.2

Gene: L4V69_30060 IPC1295_15535 pbpB GUL26_13375 ftsI_1 ftsI ALP65_00912 PA4418 GNQ48_11285 PAERUG_P19_London_7_VIM_2_05_10_00246 CAZ10_21230 Structure source: Experimental + AlphaFold UniProt G3XD46 UniProt Q51504

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Amino acids 579

Annotations 12

Features 21

PDB binders 25

Druggability 0.649

Overview

Basic information about this protein and its source genome.

Accession: PA4418
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: L4V69_30060 IPC1295_15535 pbpB GUL26_13375 ftsI_1 ftsI ALP65_00912 PA4418 GNQ48_11285 PAERUG_P19_London_7_VIM_2_05_10_00246 CAZ10_21230
Status: annotated
Amino acids: 579
Structure source: Experimental + AlphaFold

3.4.16.4

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:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system. GO:0008955 Catalysis of the reaction: [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n)-di-trans,octa-cis-undecaprenyl diphosphate + beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate = [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n+1)-di-trans-octa-cis-undecaprenyl diphosphate + di-trans,octa-cis-undecaprenyl diphosphate + H+. GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine. GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis. GO:0000917 The assembly and arrangement of a septum that spans the plasma membrane interface between progeny cells following cytokinesis. The progeny cells that form a division septum are not able to exchange intracellular material.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.649

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKLNYFQGALYPWRFCVIVGLLLAMVGAIVWRIVDLHVIDHDFLKGQGDARSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVSVGTKGYRENAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLPTATEQQQVNAAPAKGGRG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

3.4.16.4

Gene Ontology (GO)

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:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system.
GO:0008955 Catalysis of the reaction: [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n)-di-trans,octa-cis-undecaprenyl diphosphate + beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate = [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)](n+1)-di-trans-octa-cis-undecaprenyl diphosphate + di-trans,octa-cis-undecaprenyl diphosphate + H+.
GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine.
GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis.
GO:0000917 The assembly and arrangement of a septum that spans the plasma membrane interface between progeny cells following cytokinesis. The progeny cells that form a division septum are not able to exchange intracellular material.
GO:0043093 A cytokinesis process that involves a set of conserved proteins including FtsZ, and results in the formation of two similarly sized and shaped cells.
GO:0009252 The chemical reactions and pathways resulting in the formation of peptidoglycans, any of a class of glycoconjugates found in bacterial cell walls and consisting of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0008360 Any process that modulates the surface configuration of a cell.
GO:0051301 The process resulting in division and partitioning of components of a cell to form more cells; may or may not be accompanied by the physical separation of a cell into distinct, individually membrane-bounded daughter cells.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
12	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
247	546	Pfam	PF00905	Penicillin binding protein transpeptidase domain
247	546	InterPro	IPR001460	Penicillin-binding protein, transpeptidase
11	559	PANTHER	PTHR30627	PEPTIDOGLYCAN D,D-TRANSPEPTIDASE
50	221	Gene3D	G3DSA:3.90.1310.10	-
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
50	221	FunFam	G3DSA:3.90.1310.10:FF:000003	Peptidoglycan D,D-transpeptidase FtsI
174	561	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
174	561	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
54	221	SUPERFAMILY	SSF56519	Penicillin binding protein dimerisation domain
54	221	InterPro	IPR036138	Penicillin-binding protein, dimerisation domain superfamily
35	579	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	575	Hamap	MF_02080	Peptidoglycan D,D-transpeptidase FtsI [ftsI].
4	575	InterPro	IPR037532	Peptidoglycan D,D-transpeptidase FtsI
223	550	Gene3D	G3DSA:3.30.450.330	-
283	464	Gene3D	G3DSA:3.40.710.10	-
283	464	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
558	579	MobiDBLite	mobidb-lite	consensus disorder prediction
58	207	Pfam	PF03717	Penicillin-binding Protein dimerisation domain
58	207	InterPro	IPR005311	Penicillin-binding protein, dimerisation domain

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

56 + 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 7KIT	X-ray	2.09 Å	A	100.0% 1-579	PDBe RCSB PDBj File	Viewing
PDB 7KIV	X-ray	2.39 Å	A	100.0% 1-579	PDBe RCSB PDBj File	Loaded
PDB 7KIW	X-ray	2.49 Å	A	100.0% 1-579	PDBe RCSB PDBj File	Loaded
PDB 3OC2	X-ray	1.97 Å	A	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 5DF7	X-ray	2.00 Å	A,B	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 5DF8	X-ray	2.00 Å	A,B	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 4KQR	X-ray	2.01 Å	A,B	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 4KQQ	X-ray	2.10 Å	A,B	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 3OCL	X-ray	2.30 Å	A	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 4KQO	X-ray	2.31 Å	A,B	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 3OCN	X-ray	2.61 Å	A	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 5DF9	X-ray	2.70 Å	A	94.1% 35-579	PDBe RCSB PDBj File	Loaded
PDB 6HR6	X-ray	2.53 Å	A	92.1% 47-579	PDBe RCSB PDBj File	Loaded
PDB 6HR4	X-ray	1.19 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6HZR	X-ray	1.19 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7AU1	X-ray	1.36 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7ATW	X-ray	1.44 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7ATM	X-ray	1.58 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7ATO	X-ray	1.59 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 3PBT	X-ray	1.64 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6I1E	X-ray	1.64 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 3PBQ	X-ray	1.70 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6R42	X-ray	1.72 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 3PBO	X-ray	1.74 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6VJE	X-ray	1.76 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7ATX	X-ray	1.79 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7AU8	X-ray	1.79 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6UN3	X-ray	1.90 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7AUB	X-ray	1.91 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 3PBR	X-ray	1.95 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6HR9	X-ray	1.99 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 3PBN	X-ray	2.00 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 3PBS	X-ray	2.00 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7LC4	X-ray	2.00 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7AUH	X-ray	2.01 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 4L0L	X-ray	2.10 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7AU9	X-ray	2.14 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7AU0	X-ray	2.17 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 4FSF	X-ray	2.20 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6R40	X-ray	2.20 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7JWL	X-ray	2.20 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7LY1	X-ray	2.20 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6UN1	X-ray	2.26 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 6VOT	X-ray	2.40 Å	A	91.5% 50-579	PDBe RCSB PDBj File	Loaded
PDB 7ONK	X-ray	1.73 Å	A,B	90.7% 39-563	PDBe RCSB PDBj File	Loaded
PDB 7ONY	X-ray	1.77 Å	A	90.7% 39-563	PDBe RCSB PDBj File	Loaded
PDB 7ONZ	X-ray	1.86 Å	A	90.7% 39-563	PDBe RCSB PDBj File	Loaded
PDB 7ONX	X-ray	2.16 Å	A	90.7% 39-563	PDBe RCSB PDBj File	Loaded
PDB 6Y6U	X-ray	1.55 Å	A	88.8% 50-563	PDBe RCSB PDBj File	Loaded
PDB 6R3X	X-ray	1.59 Å	A	88.8% 50-563	PDBe RCSB PDBj File	Loaded
PDB 6Y6Z	X-ray	1.70 Å	A	88.8% 50-563	PDBe RCSB PDBj File	Loaded
PDB 9FZ7	X-ray	1.80 Å	A	88.3% 52-562	PDBe RCSB PDBj File	Loaded
PDB 9FZO	X-ray	1.80 Å	A	88.3% 52-562	PDBe RCSB PDBj File	Loaded
PDB 9FZE	X-ray	2.10 Å	A	88.3% 52-562	PDBe RCSB PDBj File	Loaded
PDB 9FZ8	X-ray	2.11 Å	A	88.3% 52-562	PDBe RCSB PDBj File	Loaded
PDB 9FZP	X-ray	2.70 Å	A	88.3% 52-562	PDBe RCSB PDBj File	Loaded
AlphaFold PA4418	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				0.678
6				0.244

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.

76 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
0W0	4FSF 2.20 Å Open crystal	672.6 Da LogP -2.06 TPSA 328.0	3 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
59F	5DF8 2.00 Å Open crystal	535.6 Da LogP -0.73 TPSA 185.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)…`
59H	5DF7 2.00 Å Open crystal	463.5 Da LogP 0.04 TPSA 156.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
59J	5DF9 2.70 Å Open crystal	549.6 Da LogP -0.36 TPSA 206.0	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)…`
AXL	6I1E 1.64 Å Open crystal	367.4 Da LogP -0.03 TPSA 141.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
AZR	3PBS 2.00 Å Open crystal	437.5 Da LogP -1.23 TPSA 210.4	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
CAZ	3PBO 1.74 Å Open crystal	469.5 Da LogP 0.15 TPSA 193.6	1 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
CB9	3OCL 2.30 Å Open crystal	380.4 Da LogP 0.43 TPSA 132.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2c…`
CTJ	3OCN 2.61 Å Open crystal	549.6 Da LogP -0.02 TPSA 197.2	2 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
IM2	3PBQ 1.70 Å Open crystal	301.4 Da LogP -0.23 TPSA 122.5	✓ Ro5	✓ Clean	`[H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O…`
JPP	4KQO 2.31 Å Open crystal	519.6 Da LogP -0.29 TPSA 165.2	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`
MER	3PBR 1.95 Å Open crystal	385.5 Da LogP -0.36 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C…`
ODZ	6Y6U 1.55 Å Open crystal	263.3 Da LogP 1.47 TPSA 86.6	✓ Ro5	✓ Clean	`C[C@](CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O`
OEE	6Y6Z 1.70 Å Open crystal	229.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@](CC(=C)O)(C=O)NC(=O)OC(C)(C)C`
PFV	4L0L 2.10 Å Open crystal	634.6 Da LogP -2.64 TPSA 314.0	3 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
R7G	6VOT 2.40 Å Open crystal	688.6 Da LogP -2.02 TPSA 303.5	3 viol.	Alert	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CN…`
RB6	6VJE 1.76 Å Open crystal	536.6 Da LogP -1.50 TPSA 212.2	3 viol.	✓ Clean	`C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H]…`
TJ7	6UN1 2.26 Å Open crystal	416.5 Da LogP 0.47 TPSA 142.0	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2…`
UE1	3PBT 1.64 Å Open crystal	715.7 Da LogP -5.06 TPSA 355.7	3 viol.	✓ Clean	`CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@@H]…`
VPP	4KQQ 2.10 Å Open crystal	535.6 Da LogP -0.41 TPSA 185.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`
XT8	6UN3 1.90 Å Open crystal	386.5 Da LogP 0.49 TPSA 132.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`

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
3LB	4WEJ	A0A0M3KKZ3	802.8 Da LogP -2.82 TPSA 342.9	3 viol.	✓ Clean	`CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)N[C@H](C=O)[C…`
3LC	4WEK	A0A0M3KKZ4	788.8 Da LogP -2.41 TPSA 342.9	3 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
3LE	4WEL	A0A0M3KKZ3	776.8 Da LogP -2.57 TPSA 342.9	3 viol.	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
TMO	7ONO	P0AD68	75.1 Da LogP 0.19 TPSA 23.1	✓ Ro5	✓ Clean	`C[N+](C)(C)[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
CHEMBL1359	C3TQQ7	—	475.5 Da LogP 0.94 TPSA 156.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[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
ZINC72481794	0.611	229.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`C=C[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C`
ZINC72481795	0.611	229.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`C=C[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C`
ZINC2569283	0.609	335.3 Da LogP -0.08 TPSA 127.2	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)C1…`
ZINC4556304	0.609	335.3 Da LogP -0.08 TPSA 127.2	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)N[C@H](C(=O)O)c2ccc(O)cc2)C(=O)C1=O`
ZINC11616761	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC1530561	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=…`
ZINC2121453	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=…`
ZINC3830260	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)…`
ZINC3830261	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
ZINC3830262	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
ZINC4097284	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC4534031	0.597	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC255982699	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC255982700	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC34064296	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC34064298	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34064299	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34648375	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=…`
ZINC34648377	0.589	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC1560410105	0.580	433.4 Da LogP -0.70 TPSA 201.6	✓ Ro5	✓ Clean	`CC1=C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)…`
ZINC82265534	0.579	207.3 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)Cc1ccc(O)cc1`
ZINC39022681	0.575	263.3 Da LogP 2.71 TPSA 55.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@](C)(C=O)Cc1ccccc1`
ZINC39022682	0.575	263.3 Da LogP 2.71 TPSA 55.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@](C)(C=O)Cc1ccccc1`
ZINC72481777	0.568	213.3 Da LogP 2.04 TPSA 55.4	✓ Ro5	✓ Clean	`C=C[C@](C)(CC=O)NC(=O)OC(C)(C)C`
ZINC72481778	0.568	213.3 Da LogP 2.04 TPSA 55.4	✓ Ro5	✓ Clean	`C=C[C@@](C)(CC=O)NC(=O)OC(C)(C)C`
ZINC21297226	0.559	273.3 Da LogP 0.39 TPSA 135.1	✓ Ro5	✓ Clean	`CC(C)(O/N=C(\C(=O)O)c1csc(N)n1)C(=O)O`
ZINC21992425	0.559	273.3 Da LogP 0.39 TPSA 135.1	✓ Ro5	✓ Clean	`CC(C)(O/N=C(/C(=O)O)c1csc(N)n1)C(=O)O`
ZINC256007020	0.559	273.3 Da LogP 0.39 TPSA 135.1	✓ Ro5	✓ Clean	`CC(C)(ON=C(C(=O)O)c1csc(N)n1)C(=O)O`
ZINC72481991	0.553	228.3 Da LogP 1.33 TPSA 81.4	✓ Ro5	✓ Clean	`C=C[C@](C)(CC(N)=O)NC(=O)OC(C)(C)C`
ZINC72481992	0.553	228.3 Da LogP 1.33 TPSA 81.4	✓ Ro5	✓ Clean	`C=C[C@@](C)(CC(N)=O)NC(=O)OC(C)(C)C`
ZINC137339669	0.552	353.8 Da LogP 0.60 TPSA 107.0	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)Cl)c2ccc(O)cc2)C(=O)C…`
ZINC15021194	0.550	271.3 Da LogP 0.90 TPSA 114.9	✓ Ro5	Alert	`CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1`
ZINC15848211	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC16958002	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC17214369	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc…`
ZINC252430978	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n…`
ZINC256010240	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC256010241	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N…`
ZINC256010242	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC3830263	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC3830264	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
ZINC3830266	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC4676362	0.542	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc…`
ZINC21301526	0.531	266.3 Da LogP 0.98 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1`
ZINC56650140	0.531	266.3 Da LogP 0.98 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(NC(=O)[C@H]2C[C@@H](S)CN2)c1`
ZINC21984184	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204573	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44672480	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC5736072	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC5736130	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`

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.