FAIRMol

Z1546624232

ID 3218

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Formula: C29H32N7O+ | MW: 494.62300000000016

LogP: 3.1732200000000015 | TPSA: 87.48

HBA/HBD: 6/3 | RotB: 7

InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine ×2 Tertiary amine

Ring system

Benzene ×2 Pyridine Piperazine Pyrimidine Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.713314-
DOCK_BASE_INTER_RANK-0.644070-
DOCK_BASE_INTER_RANK-0.705475-
DOCK_BASE_INTER_RANK-0.511800-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.554355-
DOCK_FINAL_RANK2.607852-
DOCK_FINAL_RANK3.401839-
DOCK_FINAL_RANK2.076676-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.682780-
DOCK_MAX_CLASH_OVERLAP0.682756-
DOCK_MAX_CLASH_OVERLAP0.682798-
DOCK_MAX_CLASH_OVERLAP0.683548-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.495452-
DOCK_PRE_RANK2.578920-
DOCK_PRE_RANK3.377899-
DOCK_PRE_RANK2.052488-
DOCK_PRIMARY_POSE_ID6006-
DOCK_PRIMARY_POSE_ID10109-
DOCK_PRIMARY_POSE_ID11454-
DOCK_PRIMARY_POSE_ID13487-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE91;B:PRO88;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CC[NH2+]CC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CC[NH2+]CC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CC[NH2+]CC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(C[NH+]2CCNCC2)cc1-
DOCK_SCORE-20.994500-
DOCK_SCORE-22.288400-
DOCK_SCORE-25.459000-
DOCK_SCORE-19.617400-
DOCK_SCORE_INTER-26.392600-
DOCK_SCORE_INTER-23.830600-
DOCK_SCORE_INTER-26.102600-
DOCK_SCORE_INTER-18.936600-
DOCK_SCORE_INTER_KCAL-6.303767-
DOCK_SCORE_INTER_KCAL-5.691843-
DOCK_SCORE_INTER_KCAL-6.234502-
DOCK_SCORE_INTER_KCAL-4.522931-
DOCK_SCORE_INTER_NORM-0.713314-
DOCK_SCORE_INTER_NORM-0.644070-
DOCK_SCORE_INTER_NORM-0.705475-
DOCK_SCORE_INTER_NORM-0.511800-
DOCK_SCORE_INTRA5.375470-
DOCK_SCORE_INTRA1.542210-
DOCK_SCORE_INTRA0.643593-
DOCK_SCORE_INTRA-0.680844-
DOCK_SCORE_INTRA_KCAL1.283910-
DOCK_SCORE_INTRA_KCAL0.368351-
DOCK_SCORE_INTRA_KCAL0.153720-
DOCK_SCORE_INTRA_KCAL-0.162617-
DOCK_SCORE_INTRA_NORM0.145283-
DOCK_SCORE_INTRA_NORM0.041682-
DOCK_SCORE_INTRA_NORM0.017394-
DOCK_SCORE_INTRA_NORM-0.018401-
DOCK_SCORE_KCAL-5.014452-
DOCK_SCORE_KCAL-5.323495-
DOCK_SCORE_KCAL-6.080780-
DOCK_SCORE_KCAL-4.685538-
DOCK_SCORE_NORM-0.567419-
DOCK_SCORE_NORM-0.602389-
DOCK_SCORE_NORM-0.688080-
DOCK_SCORE_NORM-0.530201-
DOCK_SCORE_RESTR0.022654-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000612-
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_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC29H32N7O+-
DOCK_SOURCE_FORMULAC29H32N7O+-
DOCK_SOURCE_FORMULAC29H32N7O+-
DOCK_SOURCE_FORMULAC29H32N7O+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.173220-
DOCK_SOURCE_LOGP3.173220-
DOCK_SOURCE_LOGP3.173220-
DOCK_SOURCE_LOGP3.173220-
DOCK_SOURCE_MW494.623000-
DOCK_SOURCE_MW494.623000-
DOCK_SOURCE_MW494.623000-
DOCK_SOURCE_MW494.623000-
DOCK_SOURCE_NAMEZ1546624232-
DOCK_SOURCE_NAMEZ1546624232-
DOCK_SOURCE_NAMEZ1546624232-
DOCK_SOURCE_NAMEZ1546624232-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA87.480000-
DOCK_SOURCE_TPSA87.480000-
DOCK_SOURCE_TPSA87.480000-
DOCK_SOURCE_TPSA87.480000-
DOCK_STRAIN_DELTA38.969087-
DOCK_STRAIN_DELTA22.831702-
DOCK_STRAIN_DELTA19.211599-
DOCK_STRAIN_DELTA19.403910-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS494.2662850640901Da
FORMULAC29H32N7O+-
HBA6-
HBD3-
LOGP3.1732200000000015-
MOL_WEIGHT494.62300000000016g/mol
QED_SCORE0.3659166129867811-
ROTATABLE_BONDS7-
TPSA87.48A^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
T09 T09 selection_import_t09 1
native pose available
 1.5543546702625013 -20.9945 11 0.52 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.0766764902935386 -19.6174 8 1.00 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.6078520185526837 -22.2884 9 0.69 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.4018392328834 -25.459 9 0.75 - Best pose
T09 — T09 1 poses · report selection_import_t09
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
588 1.5543546702625013 -0.713314 -20.9945 2 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 39.0 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
608 2.0766764902935386 -0.5118 -19.6174 6 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 18 clashes; 3 protein contact clashes Open pose
T15 — T15 1 poses · report selection_import_t15
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
623 2.6078520185526837 -0.64407 -22.2884 4 15 9 0.69 - - - - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 22.8 Open pose
T17 — T17 1 poses · report selection_import_t17
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
611 3.4018392328834 -0.705475 -25.459 4 22 9 0.75 1.00 1.00 1.00 - no geometry warning; 16 clashes; 2 protein clashes 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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