FAIRMol

ulfkktlib_3745

ID 1326

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

SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CN/C(O)=C(/C=N/c1nc(C)cc(C)n1)NC(=O)c1ccccc1

Formula: C28H30N6O5 | MW: 530.5850000000003

LogP: 2.44294 | TPSA: 154.9

HBA/HBD: 9/4 | RotB: 11

InChIKey: MNTINNPUZGUKMJ-OESMYQKGSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Metal chelator Clear highlight

Bio motif

Peptide backbone ATP mimic pyrimidine Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 Aza-Michael acceptor ×2 H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Metal chelator ×3 Retro-amide ×2

Functional group

Carbonyl ×3 Amide ×2 Ester Secondary amine ×3 Imine Ether Alkene Enol ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.747384-
DOCK_BASE_INTER_RANK-0.747059-
DOCK_BASE_INTER_RANK-0.500840-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.709751-
DOCK_FINAL_RANK2.562998-
DOCK_FINAL_RANK4.443560-
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:ALA321-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY961-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR611-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.674473-
DOCK_MAX_CLASH_OVERLAP0.674398-
DOCK_MAX_CLASH_OVERLAP0.674482-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.579978-
DOCK_PRE_RANK2.374207-
DOCK_PRE_RANK4.308469-
DOCK_PRIMARY_POSE_ID1612-
DOCK_PRIMARY_POSE_ID7607-
DOCK_PRIMARY_POSE_ID13130-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY96;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:THR54;A:THR61;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(CNC=C(C=Nc1ncccn1)NC(=O)c1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(CNC=C(C=Nc1ncccn1)NC(=O)c1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(CNC=C(C=Nc1ncccn1)NC(=O)c1ccccc1)NCCc1ccccc1-
DOCK_SCORE-27.883000-
DOCK_SCORE-27.525000-
DOCK_SCORE-17.935800-
DOCK_SCORE_INTER-29.148000-
DOCK_SCORE_INTER-29.135300-
DOCK_SCORE_INTER-19.532800-
DOCK_SCORE_INTER_KCAL-6.961883-
DOCK_SCORE_INTER_KCAL-6.958850-
DOCK_SCORE_INTER_KCAL-4.665331-
DOCK_SCORE_INTER_NORM-0.747384-
DOCK_SCORE_INTER_NORM-0.747059-
DOCK_SCORE_INTER_NORM-0.500840-
DOCK_SCORE_INTRA1.265010-
DOCK_SCORE_INTRA1.610330-
DOCK_SCORE_INTRA1.596920-
DOCK_SCORE_INTRA_KCAL0.302143-
DOCK_SCORE_INTRA_KCAL0.384621-
DOCK_SCORE_INTRA_KCAL0.381418-
DOCK_SCORE_INTRA_NORM0.032436-
DOCK_SCORE_INTRA_NORM0.041291-
DOCK_SCORE_INTRA_NORM0.040947-
DOCK_SCORE_KCAL-6.659743-
DOCK_SCORE_KCAL-6.574236-
DOCK_SCORE_KCAL-4.283894-
DOCK_SCORE_NORM-0.714948-
DOCK_SCORE_NORM-0.705768-
DOCK_SCORE_NORM-0.459893-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC28H30N6O5-
DOCK_SOURCE_FORMULAC28H30N6O5-
DOCK_SOURCE_FORMULAC28H30N6O5-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP2.442940-
DOCK_SOURCE_LOGP2.442940-
DOCK_SOURCE_LOGP2.442940-
DOCK_SOURCE_MW530.585000-
DOCK_SOURCE_MW530.585000-
DOCK_SOURCE_MW530.585000-
DOCK_SOURCE_NAMEulfkktlib_3745-
DOCK_SOURCE_NAMEulfkktlib_3745-
DOCK_SOURCE_NAMEulfkktlib_3745-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA154.900000-
DOCK_SOURCE_TPSA154.900000-
DOCK_SOURCE_TPSA154.900000-
DOCK_STRAIN_DELTA66.863503-
DOCK_STRAIN_DELTA87.951763-
DOCK_STRAIN_DELTA68.795670-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT20-
EXACT_MASS530.2277680600001Da
FORMULAC28H30N6O5-
HBA9-
HBD4-
LOGP2.44294-
MOL_WEIGHT530.5850000000003g/mol
QED_SCORE0.16741166656189832-
ROTATABLE_BONDS11-
TPSA154.9A^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
T12 T12 selection_import_t12 1
native pose available
 2.5629984015001437 -27.525 14 0.88 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.7097506770575244 -27.883 13 0.65 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.443560184982545 -17.9358 6 0.75 - Best pose
T12 — T12 1 poses · report selection_import_t12
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
155 2.5629984015001437 -0.747059 -27.525 16 15 14 0.88 0.50 0.40 0.50 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 88.0 Open pose
T03 — T03 1 poses · report selection_import_t03
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
257 2.7097506770575244 -0.747384 -27.883 4 18 13 0.65 0.29 0.20 0.20 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 66.9 Open pose
T20 — T20 1 poses · report selection_import_t20
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
251 4.443560184982545 -0.50084 -17.9358 8 13 6 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 68.8 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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