FAIRMol

ulfkktlib_1581

ID 2842

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: O=C(c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1)N1CCCC1

Formula: C24H24N4O2 | MW: 400.4820000000002

LogP: 3.6288000000000027 | TPSA: 58.440000000000005

HBA/HBD: 3/- | RotB: 4

InChIKey: KBFWDUDOMXGTLE-GOSISDBHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

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

Functional group

Carbonyl ×2 Amide ×2 Tertiary amine ×2 Lactam ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.091400-
DOCK_BASE_INTER_RANK-1.075970-
DOCK_BASE_INTER_RANK-1.083310-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.380161-
DOCK_FINAL_RANK0.903649-
DOCK_FINAL_RANK2.276105-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.621751-
DOCK_MAX_CLASH_OVERLAP0.621768-
DOCK_MAX_CLASH_OVERLAP0.621758-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.346348-
DOCK_PRE_RANK0.870141-
DOCK_PRE_RANK2.240209-
DOCK_PRIMARY_POSE_ID4235-
DOCK_PRIMARY_POSE_ID4952-
DOCK_PRIMARY_POSE_ID12393-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(c1cnn(-c2ccccc2)c1C1CC(=O)N(c2ccccc2)C1)N1CCCC1-
DOCK_SCAFFOLDO=C(c1cnn(-c2ccccc2)c1C1CC(=O)N(c2ccccc2)C1)N1CCCC1-
DOCK_SCAFFOLDO=C(c1cnn(-c2ccccc2)c1C1CC(=O)N(c2ccccc2)C1)N1CCCC1-
DOCK_SCORE-31.574200-
DOCK_SCORE-31.468400-
DOCK_SCORE-29.795800-
DOCK_SCORE_INTER-32.742000-
DOCK_SCORE_INTER-32.279200-
DOCK_SCORE_INTER-32.499200-
DOCK_SCORE_INTER_KCAL-7.820296-
DOCK_SCORE_INTER_KCAL-7.709758-
DOCK_SCORE_INTER_KCAL-7.762304-
DOCK_SCORE_INTER_NORM-1.091400-
DOCK_SCORE_INTER_NORM-1.075970-
DOCK_SCORE_INTER_NORM-1.083310-
DOCK_SCORE_INTRA1.167790-
DOCK_SCORE_INTRA0.810877-
DOCK_SCORE_INTRA1.655170-
DOCK_SCORE_INTRA_KCAL0.278922-
DOCK_SCORE_INTRA_KCAL0.193675-
DOCK_SCORE_INTRA_KCAL0.395331-
DOCK_SCORE_INTRA_NORM0.038926-
DOCK_SCORE_INTRA_NORM0.027029-
DOCK_SCORE_INTRA_NORM0.055172-
DOCK_SCORE_KCAL-7.541371-
DOCK_SCORE_KCAL-7.516101-
DOCK_SCORE_KCAL-7.116608-
DOCK_SCORE_NORM-1.052470-
DOCK_SCORE_NORM-1.048950-
DOCK_SCORE_NORM-0.993194-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.048220-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.034941-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H24N4O2-
DOCK_SOURCE_FORMULAC24H24N4O2-
DOCK_SOURCE_FORMULAC24H24N4O2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.628800-
DOCK_SOURCE_LOGP3.628800-
DOCK_SOURCE_LOGP3.628800-
DOCK_SOURCE_MW400.482000-
DOCK_SOURCE_MW400.482000-
DOCK_SOURCE_MW400.482000-
DOCK_SOURCE_NAMEulfkktlib_1581-
DOCK_SOURCE_NAMEulfkktlib_1581-
DOCK_SOURCE_NAMEulfkktlib_1611-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA58.440000-
DOCK_SOURCE_TPSA58.440000-
DOCK_SOURCE_TPSA58.440000-
DOCK_STRAIN_DELTA25.979210-
DOCK_STRAIN_DELTA25.791820-
DOCK_STRAIN_DELTA27.232944-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT19-
EXACT_MASS400.189926008Da
FORMULAC24H24N4O2-
HBA3-
HBD0-
LOGP3.6288000000000027-
MOL_WEIGHT400.4820000000002g/mol
QED_SCORE0.6720107510551979-
ROTATABLE_BONDS4-
TPSA58.440000000000005A^2

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 0.903648960566729 -31.4684 14 0.74 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.3801612902330587 -31.5742 14 0.74 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.2761049480536166 -29.7958 7 0.26 - Best pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
211 0.903648960566729 -1.07597 -31.4684 4 18 14 0.74 0.00 0.00 0.40 - no geometry warning; 12 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.8 Open pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
172 1.3801612902330587 -1.0914 -31.5742 4 18 14 0.74 0.00 0.00 0.40 - no geometry warning; 12 clashes; 7 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 26.0 Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
192 2.2761049480536166 -1.08331 -29.7958 4 20 7 0.26 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.2 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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