Compound detail

SMILES: CC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)CNc2c[nH]c(=O)[nH]c2=O)cc1

Formula: C14H15N5O6S | MW: 381.3700000000001

LogP: -0.22109999999999974 | TPSA: 173.57999999999996

HBA/HBD: 6/5 | RotB: 6

InChIKey: BRVBDUWUAYDTQN-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Uracil Clear highlight

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×5 H-bond donor ×5 Gatekeeper aromatic Ionizable base Metal chelator ×2

Functional group

Carbonyl Amide Secondary amine ×2 Imine

Ring system

Benzene Pyrimidine Uracil

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.858329	-
DOCK_BASE_INTER_RANK	-1.186810	-
DOCK_BASE_INTER_RANK	-1.170910	-
DOCK_BASE_INTER_RANK	-0.961900	-
DOCK_BASE_INTER_RANK	-0.704850	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	7.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	7.401381	-
DOCK_FINAL_RANK	4.301282	-
DOCK_FINAL_RANK	5.405765	-
DOCK_FINAL_RANK	4.691397	-
DOCK_FINAL_RANK	3.988189	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASN127	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS198	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.660537	-
DOCK_MAX_CLASH_OVERLAP	0.660500	-
DOCK_MAX_CLASH_OVERLAP	0.660448	-
DOCK_MAX_CLASH_OVERLAP	0.659988	-
DOCK_MAX_CLASH_OVERLAP	0.659970	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	5.717281	-
DOCK_PRE_RANK	2.775169	-
DOCK_PRE_RANK	3.880737	-
DOCK_PRE_RANK	3.764035	-
DOCK_PRE_RANK	2.678060	-
DOCK_PRIMARY_POSE_ID	7245	-
DOCK_PRIMARY_POSE_ID	11270	-
DOCK_PRIMARY_POSE_ID	21671	-
DOCK_PRIMARY_POSE_ID	48592	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T04	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T11	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASN127;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:THR397	-
DOCK_SCAFFOLD	O=c1[nH]cc(NCC=NS(=O)(=O)c2ccccc2)c(=O)[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]cc(NCC=NS(=O)(=O)c2ccccc2)c(=O)[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]cc(NCC=NS(=O)(=O)c2ccccc2)c(=O)[nH]1	-
DOCK_SCAFFOLD	O=C(CNc1c[nH]c(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CNc1c[nH]c(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1	-
DOCK_SCORE	-22.336400	-
DOCK_SCORE	-31.021100	-
DOCK_SCORE	-30.787400	-
DOCK_SCORE	-23.793800	-
DOCK_SCORE	-18.963400	-
DOCK_SCORE_INTER	-22.316500	-
DOCK_SCORE_INTER	-30.857200	-
DOCK_SCORE_INTER	-30.443600	-
DOCK_SCORE_INTER	-25.009400	-
DOCK_SCORE_INTER	-18.326100	-
DOCK_SCORE_INTER_KCAL	-5.330207	-
DOCK_SCORE_INTER_KCAL	-7.370119	-
DOCK_SCORE_INTER_KCAL	-7.271332	-
DOCK_SCORE_INTER_KCAL	-5.973395	-
DOCK_SCORE_INTER_KCAL	-4.377116	-
DOCK_SCORE_INTER_NORM	-0.858329	-
DOCK_SCORE_INTER_NORM	-1.186810	-
DOCK_SCORE_INTER_NORM	-1.170910	-
DOCK_SCORE_INTER_NORM	-0.961900	-
DOCK_SCORE_INTER_NORM	-0.704850	-
DOCK_SCORE_INTRA	-0.019893	-
DOCK_SCORE_INTRA	-0.163888	-
DOCK_SCORE_INTRA	-0.343803	-
DOCK_SCORE_INTRA	1.215650	-
DOCK_SCORE_INTRA	-0.637322	-
DOCK_SCORE_INTRA_KCAL	-0.004751	-
DOCK_SCORE_INTRA_KCAL	-0.039144	-
DOCK_SCORE_INTRA_KCAL	-0.082116	-
DOCK_SCORE_INTRA_KCAL	0.290353	-
DOCK_SCORE_INTRA_KCAL	-0.152222	-
DOCK_SCORE_INTRA_NORM	-0.000765	-
DOCK_SCORE_INTRA_NORM	-0.006303	-
DOCK_SCORE_INTRA_NORM	-0.013223	-
DOCK_SCORE_INTRA_NORM	0.046756	-
DOCK_SCORE_INTRA_NORM	-0.024512	-
DOCK_SCORE_KCAL	-5.334960	-
DOCK_SCORE_KCAL	-7.409266	-
DOCK_SCORE_KCAL	-7.353447	-
DOCK_SCORE_KCAL	-5.683054	-
DOCK_SCORE_KCAL	-4.529332	-
DOCK_SCORE_NORM	-0.859094	-
DOCK_SCORE_NORM	-1.193120	-
DOCK_SCORE_NORM	-1.184130	-
DOCK_SCORE_NORM	-0.915145	-
DOCK_SCORE_NORM	-0.729362	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T04_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T11_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C14H15N5O6S	-
DOCK_SOURCE_FORMULA	C14H15N5O6S	-
DOCK_SOURCE_FORMULA	C14H15N5O6S	-
DOCK_SOURCE_FORMULA	C14H15N5O6S	-
DOCK_SOURCE_FORMULA	C14H15N5O6S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	-0.221100	-
DOCK_SOURCE_LOGP	-0.221100	-
DOCK_SOURCE_LOGP	-0.221100	-
DOCK_SOURCE_LOGP	-1.061400	-
DOCK_SOURCE_LOGP	-1.061400	-
DOCK_SOURCE_MW	381.370000	-
DOCK_SOURCE_MW	381.370000	-
DOCK_SOURCE_MW	381.370000	-
DOCK_SOURCE_MW	381.370000	-
DOCK_SOURCE_MW	381.370000	-
DOCK_SOURCE_NAME	NMT-TY0573	-
DOCK_SOURCE_NAME	NMT-TY0768	-
DOCK_SOURCE_NAME	NMT-TY0573	-
DOCK_SOURCE_NAME	NMT-TY0768	-
DOCK_SOURCE_NAME	NMT-TY0573	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	173.580000	-
DOCK_SOURCE_TPSA	173.580000	-
DOCK_SOURCE_TPSA	173.580000	-
DOCK_SOURCE_TPSA	170.090000	-
DOCK_SOURCE_TPSA	170.090000	-
DOCK_STRAIN_DELTA	40.068329	-
DOCK_STRAIN_DELTA	37.435219	-
DOCK_STRAIN_DELTA	37.417134	-
DOCK_STRAIN_DELTA	27.456049	-
DOCK_STRAIN_DELTA	33.835481	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T07	-
DOCK_TARGET	T07	-
DOCK_TARGET	T11	-
DOCK_TARGET	T20	-
EXACT_MASS	381.07430420000003	Da
FORMULA	C14H15N5O6S	-
HBA	6	-
HBD	5	-
LOGP	-0.22109999999999974	-
MOL_WEIGHT	381.3700000000001	g/mol
QED_SCORE	0.33942807027807725	-
ROTATABLE_BONDS	6	-
TPSA	173.57999999999996	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T20	T20	dockmulti_91311c650f2e_T20	2 native pose available	3.988188509438526	-18.9634	7	0.88	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	2 native pose available	4.301282302546329	-31.0211	15	0.79	-	Best pose
T11	T11	dockmulti_91311c650f2e_T11	2 native pose available	4.691397468137083	-23.7938	14	0.78	-	Best pose
T04	T04	dockmulti_91311c650f2e_T04	2 native pose available	7.401381227923082	-22.3364	14	0.74	-	Best pose

T20 — T20 2 poses · report dockmulti_91311c650f2e_T20

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1627	3.988188509438526	-0.70485	-18.9634	5	7	7	0.88	0.50	1.00	1.00	-	no	geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 33.8	Open pose
1626	12.409681825154765	-0.573035	-15.7236	6	8	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 37.4	Open pose

T07 — T07 2 poses · report dockmulti_91311c650f2e_T07

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
846	4.301282302546329	-1.18681	-31.0211	8	17	15	0.79	0.50	0.40	0.40	-	no	geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 37.4	Open pose
832	5.4057650013189	-1.17091	-30.7874	8	19	15	0.79	0.50	0.40	0.40	-	no	geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 37.4	Open pose

T11 — T11 2 poses · report dockmulti_91311c650f2e_T11

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1155	4.691397468137083	-0.9619	-23.7938	7	14	14	0.78	0.80	0.80	1.00	-	no	geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 27.5	Open pose
1154	7.75062671260323	-1.05104	-26.167	7	16	15	0.83	0.60	0.60	1.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 41.3	Open pose

T04 — T04 2 poses · report dockmulti_91311c650f2e_T04

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
658	7.401381227923082	-0.858329	-22.3364	9	14	14	0.74	0.67	0.60	0.60	-	no	geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 40.1	Open pose
659	7.4154183754478655	-0.996557	-24.5783	3	12	12	0.63	0.33	0.40	0.60	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 37.6	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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Edit compound

NMT-TY0573

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis