Protein profile

PA4428

stringent starvation protein A

Genome: NC_002516.2

Gene: PA4428 sspA Structure source: AlphaFold UniProt Q9HVY7

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Amino acids 205

Annotations 1

Features 23

PDB binders 18

Druggability 0.68

Overview

Basic information about this protein and its source genome.

Accession: PA4428
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4428 sspA
Status: annotated
Amino acids: 205
Structure source: AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.079
Human E-value: 6.04e-12
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 0.68

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MASINKLTCYSDPADHYCHRIRLVLAEKNVAVEVIDIEAGRCPPMLAEVNPYGSVPTLVDRDLALYEPTVVMEYLDERYPHPPLLPDYPVKRANSRLLIHRIQRDWCSLVDRILDARSKEAERVQARKELRESLTGVSPLFADKAYFLSEDFSLVDCCLLPILWRLPLLGIELPRQAKPLLDYMERGFARESFRASLSSVERDMR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
78	205	SUPERFAMILY	SSF47616	GST C-terminal domain-like
78	205	InterPro	IPR036282	Glutathione S-transferase, C-terminal domain superfamily
103	191	Pfam	PF00043	Glutathione S-transferase, C-terminal domain
103	191	InterPro	IPR004046	Glutathione S-transferase, C-terminal
8	180	SFLD	SFLDG00358	Main (cytGST)
88	205	ProSiteProfiles	PS50405	Soluble glutathione S-transferase C-terminal domain profile.
88	205	InterPro	IPR010987	Glutathione S-transferase, C-terminal-like
5	201	PANTHER	PTHR43968	-
89	197	CDD	cd03186	GST_C_SspA
89	197	InterPro	IPR034342	Stringent starvation protein A, C-terminal
85	190	Gene3D	G3DSA:1.20.1050.10	-
7	79	CDD	cd03059	GST_N_SspA
7	79	InterPro	IPR034341	Stringent starvation protein A, N-terminal
7	198	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
1	92	ProSiteProfiles	PS51354	Glutaredoxin domain profile.
10	83	Pfam	PF13417	Glutathione S-transferase, N-terminal domain
10	83	InterPro	IPR004045	Glutathione S-transferase, N-terminal
8	180	SFLD	SFLDS00019	Glutathione Transferase (cytosolic)
8	180	InterPro	IPR040079	Glutathione transferase family
5	83	ProSiteProfiles	PS50404	Soluble glutathione S-transferase N-terminal domain profile.
5	83	InterPro	IPR004045	Glutathione S-transferase, N-terminal
6	104	SUPERFAMILY	SSF52833	Thioredoxin-like
6	104	InterPro	IPR036249	Thioredoxin-like 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

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 PA4428	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
6				0.367
5				0.256
1				0.247

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.

113 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
1R4	4IS0	P78417	470.5 Da LogP -0.61 TPSA 219.0	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[…`
4G9	4YQM	P78417	311.2 Da LogP 1.77 TPSA 66.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl`
4GB	4YQU	P78417	386.5 Da LogP 3.30 TPSA 75.7	✓ Ro5	✓ Clean	`CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2`
4GG	4YQV	P78417	289.4 Da LogP 2.58 TPSA 38.1	✓ Ro5	✓ Clean	`CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2`
4NM	5AGY	I1MJ34	170.2 Da LogP 1.92 TPSA 40.3	✓ Ro5	✓ Clean	`c1cc(ccc1CS)[N+](=O)O`
85P	5UEH	P78417	381.8 Da LogP 3.85 TPSA 93.6	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl`
DTT	4IS0	P78417	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
G4P	5U51	Q5NHJ6	603.2 Da LogP -2.22 TPSA 345.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
GDS	4IS0	P78417	612.6 Da LogP -3.88 TPSA 317.6	3 viol.	✓ Clean	`C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)…`
GSH	1EEM	P78417	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N`
GTB	5AGY	I1MJ34	442.5 Da LogP -0.29 TPSA 202.0	✓ Ro5	✓ Clean	`c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H]…`
JR7	6MHB	P78417	266.8 Da LogP 3.81 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl`
JRD	6MHD	P78417	327.4 Da LogP 4.05 TPSA 59.2	✓ Ro5	✓ Clean	`CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3`
JRM	6MHC	P78417	304.4 Da LogP 2.73 TPSA 59.5	✓ Ro5	✓ Clean	`CCC(=O)N(CC(=O)OC)c1nc(cs1)c2ccccc2`
MLX	5V3Q	P78417	367.7 Da LogP 2.24 TPSA 92.6	✓ Ro5	✓ Clean	`c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[…`
OR7	6PNN	P78417	355.2 Da LogP 1.78 TPSA 75.7	✓ Ro5	✓ Clean	`CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl`
ORM	6PNO	P78417	325.2 Da LogP 2.20 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)NS(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl`
TLA	6PNM	P78417	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=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
CHEMBL4593975	P78417	9.66	341.4 Da LogP 3.53 TPSA 79.5	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2O)cs1`
CHEMBL4513682	P78417	9.49	375.8 Da LogP 4.18 TPSA 79.5	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(Cl)cc2O)cs1`
CHEMBL4463748	P78417	8.25	363.8 Da LogP 3.58 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1cc(CN(C(=O)CCl)c2nc(-c3ccccc3O)cs2)on1`
CHEMBL4443686	P78417	7.60	393.4 Da LogP 4.84 TPSA 59.2	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(C(F)(F)F)cc2)…`
CHEMBL4445050	P78417	7.52	341.2 Da LogP 1.44 TPSA 84.5	✓ Ro5	✓ Clean	`COCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl`
CHEMBL4529442	P78417	7.52	343.4 Da LogP 1.84 TPSA 71.5	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)NC1COC1)c1nc(-c2ccccc2)cs1`
CHEMBL4568270	P78417	7.40	359.4 Da LogP 3.67 TPSA 79.5	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(F)cc2O)cs1`
CHEMBL4454963	P78417	7.29	325.4 Da LogP 3.83 TPSA 59.2	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2)cs1`
CHEMBL4458115	P78417	7.22	344.7 Da LogP 2.13 TPSA 66.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1C(F)(F)F`
CHEMBL4443397	P78417	7.10	369.5 Da LogP 3.78 TPSA 62.3	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)NC1CCCCC1)c1nc(-c2ccccc2)cs1`
CHEMBL4437777	P78417	6.96	355.2 Da LogP 1.83 TPSA 84.5	✓ Ro5	✓ Clean	`COCCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl`
CHEMBL4588856	P78417	6.89	402.6 Da LogP 1.72 TPSA 66.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1I`
CHEMBL4435063	P78417	6.82	344.4 Da LogP 3.67 TPSA 59.5	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)OC(C)(C)C)c1nc(-c2ccccc2)cs1`
CHEMBL4475326	P78417	6.82	355.6 Da LogP 1.88 TPSA 66.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Br`
CHEMBL4449225	P78417	6.80	369.3 Da LogP 2.17 TPSA 75.7	✓ Ro5	✓ Clean	`COCCCN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl`
XX0	P78417	6.80	353.2 Da LogP 1.54 TPSA 75.7	✓ Ro5	✓ Clean	`c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl`
CHEMBL4463910	P78417	6.77	264.7 Da LogP 3.59 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
CHEMBL4465385	P78417	6.75	341.2 Da LogP 1.13 TPSA 86.7	✓ Ro5	✓ Clean	`CN(CCO)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl`
CHEMBL4525870	P78417	6.72	340.4 Da LogP 4.14 TPSA 66.6	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1cc(-c2ccccc2O)cs1`
CHEMBL4520358	P78417	6.70	367.3 Da LogP 1.97 TPSA 84.5	✓ Ro5	✓ Clean	`O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1`
CHEMBL4544892	P78417	6.68	360.7 Da LogP 2.01 TPSA 75.7	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1OC(F)(F)F`
CHEMBL4455136	P78417	6.64	400.5 Da LogP 1.78 TPSA 74.8	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)NCCN1CCOCC1)c1nc(-c2ccccc2)cs1`
CHEMBL4589666	P78417	6.60	386.8 Da LogP 1.90 TPSA 75.7	✓ Ro5	✓ Clean	`O=C(CCl)Nc1ccc(C(F)(F)F)c(S(=O)(=O)N2CCOCC2)c1`
CHEMBL4473088	P78417	6.52	298.3 Da LogP 3.95 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1`
CHEMBL4441594	P78417	6.47	353.2 Da LogP 1.58 TPSA 84.5	✓ Ro5	✓ Clean	`O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NC2CCOC2)c1`
CHEMBL4548287	P78417	6.44	355.4 Da LogP 3.83 TPSA 68.5	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2OC)cs1`
CHEMBL4444587	P78417	6.43	302.4 Da LogP 2.50 TPSA 59.5	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)OC)c1nc(-c2ccccc2)cs1`
CHEMBL4437360	P78417	6.40	280.4 Da LogP 4.09 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1`
CHEMBL4464480	P78417	6.33	230.3 Da LogP 2.93 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccccc2)cs1`
CHEMBL4572743	P78417	6.28	357.4 Da LogP 2.19 TPSA 62.7	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1`
CHEMBL4439904	P78417	6.24	297.2 Da LogP 1.43 TPSA 75.3	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl`
CHEMBL4555732	P78417	6.24	316.4 Da LogP 2.89 TPSA 59.5	✓ Ro5	✓ Clean	`C=CC(=O)N(CC(=O)OCC)c1nc(-c2ccccc2)cs1`
CHEMBL4457020	P78417	6.22	264.7 Da LogP 3.59 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2cccc(Cl)c2)cs1`
CHEMBL4581553	P78417	6.16	327.2 Da LogP 0.79 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NCCO)c1`
CHEMBL4476168	P78417	6.15	352.8 Da LogP 2.78 TPSA 66.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1-c1ccccc1`
CHEMBL4551138	P78417	6.14	320.4 Da LogP 4.53 TPSA 33.2	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1`
CHEMBL4444173	P78417	6.13	321.4 Da LogP 3.92 TPSA 46.1	✓ Ro5	✓ Clean	`C=CC(=O)N(Cc1cccnc1)c1nc(-c2ccccc2)cs1`
CHEMBL4554461	P78417	6.10	315.8 Da LogP 1.39 TPSA 71.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(CS(=O)(=O)F)ccc1Cl`
CHEMBL4585016	P78417	6.09	244.3 Da LogP 3.24 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccc(C)cc2)cs1`
CHEMBL4531019	P78417	6.07	246.3 Da LogP 2.64 TPSA 62.2	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccccc2O)cs1`
CHEMBL4524682	P78417	6.06	264.7 Da LogP 3.59 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccccc2Cl)cs1`
CHEMBL1706930	P78417	—	395.8 Da LogP 3.02 TPSA 92.6	✓ Ro5	✓ Clean	`O=C(CCl)N(CCCCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-…`
CHEMBL1714147	P78417	—	405.8 Da LogP 2.58 TPSA 83.8	✓ Ro5	✓ Clean	`C#CCN(CCCN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1)C(=O…`
CHEMBL1721973	P78417	—	381.7 Da LogP 2.63 TPSA 92.6	✓ Ro5	✓ Clean	`O=C(CCl)N(CCCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-]…`
CHEMBL4240266	P78417	—	485.9 Da LogP 5.16 TPSA 92.6	1 viol.	✓ Clean	`CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=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
ZINC3874914	1.000	442.5 Da LogP -0.29 TPSA 202.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc…`
ZINC3874915	1.000	442.5 Da LogP -0.29 TPSA 202.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1…`
ZINC3874916	1.000	442.5 Da LogP -0.29 TPSA 202.0	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1…`
ZINC3874917	1.000	442.5 Da LogP -0.29 TPSA 202.0	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1)…`
ZINC5008289	1.000	266.8 Da LogP 3.81 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC104869865	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC556108	0.825	280.8 Da LogP 4.20 TPSA 42.0	✓ Ro5	✓ Clean	`CCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC4724463	0.813	347.3 Da LogP 2.41 TPSA 92.6	✓ Ro5	✓ Clean	`CCC(=O)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])c…`
ZINC4538933	0.789	246.3 Da LogP 3.47 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(C)cc2)cs1`
ZINC4725173	0.787	387.2 Da LogP 2.56 TPSA 92.6	✓ Ro5	✓ Clean	`O=C(NCCCN(C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)…`
ZINC4069853	0.786	294.8 Da LogP 4.59 TPSA 42.0	✓ Ro5	✓ Clean	`CCCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC149483	0.780	282.8 Da LogP 3.05 TPSA 51.2	✓ Ro5	✓ Clean	`COCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC4867127	0.780	326.4 Da LogP 2.22 TPSA 75.7	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(C)=O`
ZINC6702346	0.780	340.4 Da LogP 2.61 TPSA 75.7	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)=O`
ZINC241081911	0.776	303.4 Da LogP 2.89 TPSA 38.1	✓ Ro5	✓ Clean	`CCSCC(=O)N(C)Cc1cnn(-c2cccc(C)c2)c1`
ZINC15261604	0.772	413.5 Da LogP -0.50 TPSA 179.0	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(…`
ZINC12600216	0.771	463.8 Da LogP 3.85 TPSA 75.7	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CC…`
ZINC3886995	0.771	347.8 Da LogP 0.52 TPSA 87.7	✓ Ro5	✓ Clean	`CNCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1`
ZINC1510680	0.769	358.2 Da LogP 3.76 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(I)cc2)cs1`
ZINC179433	0.769	303.4 Da LogP 3.51 TPSA 71.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(-c2csc(NC(=O)CC)n2)cc1`
ZINC2086039	0.767	308.8 Da LogP 4.98 TPSA 42.0	✓ Ro5	✓ Clean	`CCCCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC2896322	0.763	252.7 Da LogP 3.42 TPSA 42.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC15324313	0.762	308.8 Da LogP 4.84 TPSA 42.0	✓ Ro5	✓ Clean	`CC(C)(C)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC377163	0.762	294.8 Da LogP 4.45 TPSA 42.0	✓ Ro5	✓ Clean	`CC(C)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1`
ZINC408515280	0.762	244.3 Da LogP 3.24 TPSA 42.0	✓ Ro5	✓ Clean	`C=CC(=O)Nc1nc(-c2ccccc2C)cs1`
ZINC6578996	0.762	305.8 Da LogP 0.75 TPSA 78.5	✓ Ro5	✓ Clean	`CNCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1`
ZINC8326947	0.762	332.9 Da LogP 2.97 TPSA 66.5	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl`
ZINC24759339	0.760	458.4 Da LogP 3.37 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1ccc(NCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)…`
ZINC5059380	0.760	312.4 Da LogP 1.83 TPSA 75.7	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(C)=O`
ZINC4962303	0.759	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC…`
ZINC4962306	0.759	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(…`
ZINC4962308	0.759	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(…`
ZINC4962311	0.759	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=…`
ZINC4962336	0.759	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(…`
ZINC4962338	0.759	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=…`
ZINC4962340	0.759	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(=…`
ZINC4962342	0.759	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=O…`
ZINC432201	0.756	301.2 Da LogP 4.47 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1`
ZINC567755	0.756	274.4 Da LogP 4.28 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(C(C)C)cc2)cs1`
ZINC175345	0.750	308.4 Da LogP 4.83 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1`
ZINC2744361	0.750	311.2 Da LogP 3.92 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1`
ZINC433277	0.750	250.3 Da LogP 3.30 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1`
ZINC6053035	0.745	389.9 Da LogP 0.83 TPSA 104.8	✓ Ro5	✓ Clean	`CC(=O)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1`
ZINC375234	0.744	342.9 Da LogP 4.95 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2csc(NC(=O)Cc3ccc(Cl)cc3)n2)cc1`

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.