Compound detail

SMILES: O=C1C[C@H](c2cc(=O)[nH]c(-c3ccc(CN4CCCC4)cc3)n2)CN1c1ccccc1

Formula: C25H26N4O2 | MW: 414.5090000000001

LogP: 3.553200000000002 | TPSA: 69.30000000000001

HBA/HBD: 4/1 | RotB: 5

InChIKey: LTXHEFIEUHSGLE-FQEVSTJZSA-N

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

ATP mimic pyrimidine Proline-like ring N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 Lactam

Ring system

Benzene ×2 Pyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.696418	-
DOCK_BASE_INTER_RANK	-0.699988	-
DOCK_BASE_INTER_RANK	-0.638999	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	2.772271	-
DOCK_FINAL_RANK	3.495692	-
DOCK_FINAL_RANK	3.674334	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.649667	-
DOCK_MAX_CLASH_OVERLAP	0.649749	-
DOCK_MAX_CLASH_OVERLAP	0.649746	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	3	-
DOCK_PRE_RANK	2.772271	-
DOCK_PRE_RANK	3.495692	-
DOCK_PRE_RANK	3.674334	-
DOCK_PRIMARY_POSE_ID	33462	-
DOCK_PRIMARY_POSE_ID	37478	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88	-
DOCK_SCAFFOLD	O=C1CC(c2cc(=O)[nH]c(-c3ccc(CN4CCCC4)cc3)n2)CN1c1ccccc1	-
DOCK_SCAFFOLD	O=C1CC(c2cc(=O)[nH]c(-c3ccc(CN4CCCC4)cc3)n2)CN1c1ccccc1	-
DOCK_SCAFFOLD	O=C1CC(c2cc(=O)[nH]c(-c3ccc(CN4CCCC4)cc3)n2)CN1c1ccccc1	-
DOCK_SCORE	-20.464700	-
DOCK_SCORE	-20.695500	-
DOCK_SCORE	-18.824500	-
DOCK_SCORE_INTER	-21.589000	-
DOCK_SCORE_INTER	-21.699600	-
DOCK_SCORE_INTER	-19.809000	-
DOCK_SCORE_INTER_KCAL	-5.156446	-
DOCK_SCORE_INTER_KCAL	-5.182863	-
DOCK_SCORE_INTER_KCAL	-4.731300	-
DOCK_SCORE_INTER_NORM	-0.696418	-
DOCK_SCORE_INTER_NORM	-0.699988	-
DOCK_SCORE_INTER_NORM	-0.638999	-
DOCK_SCORE_INTRA	1.124270	-
DOCK_SCORE_INTRA	1.004160	-
DOCK_SCORE_INTRA	0.984492	-
DOCK_SCORE_INTRA_KCAL	0.268527	-
DOCK_SCORE_INTRA_KCAL	0.239840	-
DOCK_SCORE_INTRA_KCAL	0.235142	-
DOCK_SCORE_INTRA_NORM	0.036267	-
DOCK_SCORE_INTRA_NORM	0.032392	-
DOCK_SCORE_INTRA_NORM	0.031758	-
DOCK_SCORE_KCAL	-4.887912	-
DOCK_SCORE_KCAL	-4.943037	-
DOCK_SCORE_KCAL	-4.496157	-
DOCK_SCORE_NORM	-0.660151	-
DOCK_SCORE_NORM	-0.667596	-
DOCK_SCORE_NORM	-0.607241	-
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_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_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_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FORMULA	C25H26N4O2	-
DOCK_SOURCE_FORMULA	C25H26N4O2	-
DOCK_SOURCE_FORMULA	C25H26N4O2	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	3.553200	-
DOCK_SOURCE_LOGP	3.553200	-
DOCK_SOURCE_LOGP	3.553200	-
DOCK_SOURCE_MW	414.509000	-
DOCK_SOURCE_MW	414.509000	-
DOCK_SOURCE_MW	414.509000	-
DOCK_SOURCE_NAME	ulfkktlib_3783	-
DOCK_SOURCE_NAME	ulfkktlib_1011	-
DOCK_SOURCE_NAME	ulfkktlib_3783	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	69.300000	-
DOCK_SOURCE_TPSA	69.300000	-
DOCK_SOURCE_TPSA	69.300000	-
DOCK_STRAIN_DELTA	10.313061	-
DOCK_STRAIN_DELTA	9.748809	-
DOCK_STRAIN_DELTA	9.277880	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T15	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
EXACT_MASS	414.205576072	Da
FORMULA	C25H26N4O2	-
HBA	4	-
HBD	1	-
LOGP	3.553200000000002	-
MOL_WEIGHT	414.5090000000001	g/mol
QED_SCORE	0.6932331764808806	-
ROTATABLE_BONDS	5	-
TPSA	69.30000000000001	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
T15	T15	dockmulti_91311c650f2e_T15	6 native pose available	2.772270834626345	-20.4647	10	0.77	-	Best pose
T16	T16	dockmulti_91311c650f2e_T16	3 native pose available	3.674333806297658	-18.8245	10	0.83	-	Best pose

T15 — T15 6 poses · report dockmulti_91311c650f2e_T15

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
2659	2.772270834626345	-0.696418	-20.4647	1	16	10	0.77	-	-	-	-	no	geometry warning; 13 clashes; 2 protein contact clashes	Open pose
2620	3.495692302141574	-0.699988	-20.6955	1	16	10	0.77	-	-	-	-	no	geometry warning; 14 clashes; 4 protein contact clashes	Open pose
2619	4.0288339842927146	-0.720261	-21.0721	1	16	10	0.77	-	-	-	-	no	geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 12.2	Open pose
2657	4.070610928447624	-0.693259	-20.8181	1	16	10	0.77	-	-	-	-	no	geometry warning; 14 clashes; 6 protein contact clashes	Open pose
2658	6.127371305728632	-0.699692	-21.2546	1	15	10	0.77	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 12.0	Open pose
2618	8.365102256435302	-0.657463	-19.7848	3	13	9	0.69	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 16.3	Open pose

T16 — T16 3 poses · report dockmulti_91311c650f2e_T16

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
2837	3.674333806297658	-0.638999	-18.8245	1	16	10	0.83	-	-	-	-	no	geometry warning; 12 clashes; 6 protein contact clashes	Open pose
2836	5.899162543572737	-0.692738	-19.6234	1	16	10	0.83	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 19.5	Open pose
2835	6.747225605654666	-0.686173	-19.7857	3	16	10	0.83	-	-	-	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 17.7	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

ulfkktlib_3783

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