Protein profile

PA3047

D-alanyl-D-alanine carboxypeptidase

Genome: NC_002516.2

Gene: PA3047 Structure source: AlphaFold UniProt Q9HZG1

Export view

Amino acids 476

Annotations 5

Features 29

PDB binders 16

Druggability 0.762

Overview

Basic information about this protein and its source genome.

Accession: PA3047
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3047
Status: annotated
Amino acids: 476
Structure source: AlphaFold

GO:0004175 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain. GO:0004185 Catalysis of the hydrolysis of a single C-terminal amino acid residue from the C-terminus of a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). 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:0000270 The chemical reactions and pathways involving peptidoglycans, any of a class of glycoconjugates found only 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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Periplasmic

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 0.762

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MFKSLRTLAFATLLPFALPTLAQVNATLPANVQKALQTNKLTGNDLSLVLIPLDGPGNPTYYNADVSVNPASTMKLFTTYAALEMLGPTYQWKTEFYTDGQLKNGVLNGNLYLKGGGDPKLNMEKLWLLMRDLRANGVTKVTGDLVLDRSYFNIPQLPVFNDDGGDDTKPFLVGPDSLLVNLKSVRMVVRTDGNKVNVQMDPPLANVRIDNQVKMTAPATCPAWPKLRFSPVTQFDGTTLLATGQIPQGCSAQTYMSLLDHPGYTAGAVRGIWQELGGSILGKDRQGSVPRNATLIAKAFSPDLVEIIRDINKYSNNTMARQLFLSIGAQFRNSADGDDAQAAQRVVRQWLARKGITAPRLVMENGSGLSRQERVSAREMAAMLQAAWHSPYAAEYISSLPLAGLDGTMRKRLRRTALVGEAHVKTGTLNTVRALAGFSRDASGHNWVVVAILNSPRPWGASAILDQVLLSLHARK

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0004175 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain.
GO:0004185 Catalysis of the hydrolysis of a single C-terminal amino acid residue from the C-terminus of a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
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:0000270 The chemical reactions and pathways involving peptidoglycans, any of a class of glycoconjugates found only 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
96	163	FunFam	G3DSA:3.50.80.20:FF:000002	D-alanyl-D-alanine carboxypeptidase dacB
1	22	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	22	SignalP_EUK	SignalP-noTM	SignalP-noTM
7	474	PANTHER	PTHR30023	D-ALANYL-D-ALANINE CARBOXYPEPTIDASE
7	474	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
19	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
62	454	NCBIfam	TIGR00666	D-alanyl-D-alanine carboxypeptidase/D-alanyl-D-alanine-endopeptidase
62	454	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
23	476	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
92	163	Gene3D	G3DSA:3.50.80.20	-
27	469	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
27	469	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
30	454	Pfam	PF02113	D-Ala-D-Ala carboxypeptidase 3 (S13) family
30	454	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
280	468	Gene3D	G3DSA:3.40.710.10	-
280	468	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
355	369	PRINTS	PR00922	D-Ala-D-Ala carboxypeptidase 3 (S13) family signature
355	369	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
68	87	PRINTS	PR00922	D-Ala-D-Ala carboxypeptidase 3 (S13) family signature
68	87	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
370	384	PRINTS	PR00922	D-Ala-D-Ala carboxypeptidase 3 (S13) family signature
370	384	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
432	445	PRINTS	PR00922	D-Ala-D-Ala carboxypeptidase 3 (S13) family signature
432	445	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C
295	317	PRINTS	PR00922	D-Ala-D-Ala carboxypeptidase 3 (S13) family signature
295	317	InterPro	IPR000667	Peptidase S13, D-Ala-D-Ala carboxypeptidase C

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...

Legend High Medium Low

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 PA3047	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				0.762
3				0.568
6				0.24

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.

72 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
33D	3ZVW	P39045	102.2 Da LogP 1.41 TPSA 20.2	✓ Ro5	✓ Clean	`CC(C)(C)CCO`
AIX	3A3I	P45161	351.4 Da LogP 0.26 TPSA 121.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
B07	3ZVT	P39045	239.0 Da LogP -0.55 TPSA 88.0	✓ Ro5	✓ Clean	`B(CNC(=O)c1c(cccc1OC)OC)(O)O`
BH6	2Y4A	P39045	213.4 Da LogP 0.08 TPSA 69.6	✓ Ro5	✓ Clean	`B(CNC(=O)c1ccccc1Cl)(O)O`
BIY	2WKE	P39045	217.2 Da LogP 0.48 TPSA 86.6	✓ Ro5	✓ Clean	`CC1([C@@H](NC=C(S1)C(=O)O)C(=O)O)C`
BO8	2XDM	P39045	263.1 Da LogP -2.08 TPSA 153.1	1 viol.	✓ Clean	`[B-]([C@@H](C)NC(=O)CCCC[C@H](C(=O)O)N)(O)(O)O`
CMV	3A3E	P45161	491.6 Da LogP -0.50 TPSA 148.1	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)C1=O)N[C@H](c2ccccc2)C(=O)N[C@H](C…`
EWA	2XLN	P39045	253.1 Da LogP -0.17 TPSA 88.0	✓ Ro5	✓ Clean	`B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O`
EWB	2XK1	P39045	300.1 Da LogP 0.85 TPSA 89.8	✓ Ro5	✓ Clean	`[B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O`
FMZ	3A3F	P45161	435.5 Da LogP -0.16 TPSA 139.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
FP5	2Y55	P39045	193.0 Da LogP -0.64 TPSA 69.6	✓ Ro5	✓ Clean	`B(CNC(=O)Cc1ccccc1)(O)O`
HQZ	4B4X	P39045	184.0 Da LogP -2.62 TPSA 106.9	✓ Ro5	✓ Clean	`[B-]([C@@H](C)NS(=O)(=O)C)(O)(O)O`
NCF	1W8Y	P39045	342.4 Da LogP 0.85 TPSA 116.1	✓ Ro5	✓ Clean	`c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C…`
REC	2VGJ	P39045	387.4 Da LogP -0.32 TPSA 179.4	✓ Ro5	✓ Clean	`C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC…`
REZ	2J9P	P39844	246.3 Da LogP -0.45 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N`
TFR	3ZCZ	P39045	300.3 Da LogP 0.39 TPSA 112.7	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(F)(F)F)O)NC(=O)CCCC[C@H](C(=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
CHEMBL1672910	P39045	7.20	359.2 Da LogP 3.00 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O`
CHEMBL1672909	P39045	7.10	347.2 Da LogP 2.20 TPSA 86.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O`
CHEMBL1672822	P39045	6.57	287.1 Da LogP 1.62 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O`
CHEMBL2035292	P39045	6.44	224.0 Da LogP -0.66 TPSA 112.7	✓ Ro5	✓ Clean	`O=C(NCB(O)O)c1ccccc1[N+](=O)[O-]`
CHEMBL1672908	P39045	6.43	348.2 Da LogP 0.62 TPSA 115.7	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)B(O)O`
CHEMBL1672823	P39045	6.30	229.0 Da LogP 0.10 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1c(F)cccc1F)B(O)O`

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
ZINC1529737	0.800	218.2 Da LogP -1.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC2384790	0.800	218.2 Da LogP -1.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC2560745	0.800	218.2 Da LogP -1.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O`
ZINC2560989	0.800	218.2 Da LogP -1.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O`
ZINC472553	0.775	318.4 Da LogP 2.63 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1`
ZINC255982699	0.725	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	0.725	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	0.725	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	0.725	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	0.725	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	0.725	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	0.725	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…`
ZINC1794689	0.714	358.3 Da LogP 1.66 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](…`
ZINC6362154	0.705	380.5 Da LogP 3.98 TPSA 75.3	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1`
ZINC6362156	0.705	380.5 Da LogP 3.98 TPSA 75.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1cccc…`
ZINC479486	0.689	332.4 Da LogP 3.02 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1`
ZINC479487	0.689	332.4 Da LogP 3.02 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1`
ZINC6248672	0.688	388.4 Da LogP 1.88 TPSA 95.1	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)NCCNC(=O)c1c(OC)cccc1OC`
ZINC13514803	0.686	347.3 Da LogP -1.88 TPSA 196.1	1 viol.	✓ Clean	`C[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=…`
ZINC17323222	0.683	315.4 Da LogP 4.77 TPSA 29.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1Cc1ccccc1)c1ccccc1`
ZINC17323224	0.683	315.4 Da LogP 4.77 TPSA 29.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccc1Cc1ccccc1)c1ccccc1`
ZINC2574816	0.676	386.4 Da LogP 2.44 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(NCCCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+…`
ZINC40159536	0.674	283.4 Da LogP 3.04 TPSA 38.3	✓ Ro5	✓ Clean	`COC[C@H](C)NC(=O)c1ccccc1Cc1ccccc1`
ZINC40159537	0.674	283.4 Da LogP 3.04 TPSA 38.3	✓ Ro5	✓ Clean	`COC[C@@H](C)NC(=O)c1ccccc1Cc1ccccc1`
ZINC1794691	0.667	337.2 Da LogP 3.15 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1ccccc1Cl)c1ccccc1Cl`
ZINC1700512	0.658	388.3 Da LogP 1.02 TPSA 164.7	✓ Ro5	✓ Clean	`O=C(NCC(O)CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[…`
ZINC3162861	0.658	224.2 Da LogP 0.41 TPSA 109.5	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)c1ccccc1[N+](=O)[O-]`
ZINC4671145	0.658	414.4 Da LogP 3.22 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[…`
ZINC8443802	0.658	428.4 Da LogP 3.61 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(NCCCCCCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1…`
ZINC6702503	0.657	279.4 Da LogP 3.11 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)NC(C(C)C)C(C)C`
ZINC5527489	0.647	416.5 Da LogP 2.66 TPSA 95.1	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)NCCCCNC(=O)c1c(OC)cccc1OC`
ZINC1115628	0.644	352.8 Da LogP 3.28 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1`
ZINC469077	0.644	336.4 Da LogP 2.76 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1`
ZINC2744965	0.643	296.4 Da LogP 1.70 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)NCCNC(=O)Cc1ccccc1`
ZINC103208	0.641	222.2 Da LogP 1.98 TPSA 72.2	✓ Ro5	✓ Clean	`CC(C)CNC(=O)c1ccccc1[N+](=O)[O-]`
ZINC1893892	0.641	301.3 Da LogP 2.43 TPSA 115.4	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]`
ZINC38750	0.641	256.3 Da LogP 2.52 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]`
ZINC5430994	0.641	208.2 Da LogP 1.73 TPSA 72.2	✓ Ro5	✓ Clean	`CCCNC(=O)c1ccccc1[N+](=O)[O-]`
ZINC396951	0.632	225.3 Da LogP 2.64 TPSA 29.1	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Cc1ccccc1`
ZINC1115797	0.630	397.3 Da LogP 3.39 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1`
ZINC479477	0.630	332.4 Da LogP 2.87 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1`
ZINC2874859	0.629	220.2 Da LogP 0.96 TPSA 71.3	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)NCC#N`
ZINC655968	0.629	464.5 Da LogP 3.58 TPSA 95.1	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)NCc1ccc(CNC(=O)c2c(OC)cccc2O…`
ZINC22761393	0.625	204.2 Da LogP 0.96 TPSA 72.2	✓ Ro5	✓ Clean	`C#CCNC(=O)c1ccccc1[N+](=O)[O-]`
ZINC2766183	0.625	365.3 Da LogP 3.93 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCCCCNC(=O)c1ccccc1Cl)c1ccccc1Cl`
ZINC2874906	0.625	205.2 Da LogP 0.85 TPSA 96.0	✓ Ro5	✓ Clean	`N#CCNC(=O)c1ccccc1[N+](=O)[O-]`
ZINC4681612	0.625	331.3 Da LogP 1.89 TPSA 101.3	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1F`
ZINC7986375	0.625	248.2 Da LogP 1.89 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]`
ZINC361383	0.621	225.3 Da LogP 2.55 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)NCc1ccccc1`
ZINC36712787	0.619	324.4 Da LogP 2.78 TPSA 58.2	✓ Ro5	✓ Clean	`CC(C)C(=O)NCCNC(=O)c1ccccc1Cc1ccccc1`

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.