FAIRMol

TC233

ID 2313

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: COc1cccc(-n2c(NCCN3CC[NH2+]CC3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)c1

Formula: C23H32N6O2S+2 | MW: 456.61600000000027

LogP: -0.682499999999995 | TPSA: 80.44

HBA/HBD: 6/3 | RotB: 6

InChIKey: NTETZZHRUJGVLE-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic Ionizable base β-Turn mimetic P-gp efflux flag

Functional group

Secondary amine Tertiary amine Aryl ether Ether

Ring system

Benzene Pyrimidine Thiophene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.850774-
DOCK_BASE_INTER_RANK-0.668863-
DOCK_BASE_INTER_RANK-0.561245-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.832634-
DOCK_FINAL_RANK5.313328-
DOCK_FINAL_RANK5.245977-
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:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
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:ILE761-
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_OVERLAP0.654793-
DOCK_MAX_CLASH_OVERLAP0.654534-
DOCK_MAX_CLASH_OVERLAP0.655060-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT5-
DOCK_PRE_RANK4.906972-
DOCK_PRE_RANK4.600179-
DOCK_PRE_RANK3.606372-
DOCK_PRIMARY_POSE_ID23628-
DOCK_PRIMARY_POSE_ID37506-
DOCK_PRIMARY_POSE_ID48390-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
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:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDO=c1c2c3c(sc2nc(NCCN2CC[NH2+]CC2)n1-c1ccccc1)C[NH2+]CC3-
DOCK_SCAFFOLDO=c1c2c3c(sc2nc(NCCN2CC[NH2+]CC2)n1-c1ccccc1)C[NH2+]CC3-
DOCK_SCAFFOLDO=c1c2c3c(sc2nc(NCC[NH+]2CCNCC2)n1-c1ccccc1)C[NH2+]CC3-
DOCK_SCORE-27.072300-
DOCK_SCORE-22.234900-
DOCK_SCORE-18.515100-
DOCK_SCORE_INTER-27.224800-
DOCK_SCORE_INTER-21.403600-
DOCK_SCORE_INTER-17.959900-
DOCK_SCORE_INTER_KCAL-6.502535-
DOCK_SCORE_INTER_KCAL-5.112164-
DOCK_SCORE_INTER_KCAL-4.289650-
DOCK_SCORE_INTER_NORM-0.850774-
DOCK_SCORE_INTER_NORM-0.668863-
DOCK_SCORE_INTER_NORM-0.561245-
DOCK_SCORE_INTRA0.152502-
DOCK_SCORE_INTRA-0.831269-
DOCK_SCORE_INTRA-0.555268-
DOCK_SCORE_INTRA_KCAL0.036424-
DOCK_SCORE_INTRA_KCAL-0.198545-
DOCK_SCORE_INTRA_KCAL-0.132624-
DOCK_SCORE_INTRA_NORM0.004766-
DOCK_SCORE_INTRA_NORM-0.025977-
DOCK_SCORE_INTRA_NORM-0.017352-
DOCK_SCORE_KCAL-6.466111-
DOCK_SCORE_KCAL-5.310717-
DOCK_SCORE_KCAL-4.422258-
DOCK_SCORE_NORM-0.846008-
DOCK_SCORE_NORM-0.694840-
DOCK_SCORE_NORM-0.578598-
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_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC23H32N6O2S+2-
DOCK_SOURCE_FORMULAC23H32N6O2S+2-
DOCK_SOURCE_FORMULAC23H32N6O2S+2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP-0.682500-
DOCK_SOURCE_LOGP-0.682500-
DOCK_SOURCE_LOGP-1.073400-
DOCK_SOURCE_MW456.616000-
DOCK_SOURCE_MW456.616000-
DOCK_SOURCE_MW456.616000-
DOCK_SOURCE_NAMETC233-
DOCK_SOURCE_NAMETC233-
DOCK_SOURCE_NAMETC233-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA80.440000-
DOCK_SOURCE_TPSA80.440000-
DOCK_SOURCE_TPSA77.060000-
DOCK_STRAIN_DELTA27.427692-
DOCK_STRAIN_DELTA23.885807-
DOCK_STRAIN_DELTA39.326747-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS456.22964810418Da
FORMULAC23H32N6O2S+2-
HBA6-
HBD3-
LOGP-0.682499999999995-
MOL_WEIGHT456.61600000000027g/mol
QED_SCORE0.4580425473206142-
ROTATABLE_BONDS6-
TPSA80.44A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T20 T20 dockmulti_91311c650f2e_T20 5
native pose available
 5.2459767684732395 -18.5151 7 0.88 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 5.313327629501484 -22.2349 10 0.83 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 2
native pose available
 5.832633939451197 -27.0723 15 0.94 - Best pose
T20 — T20 5 poses · report dockmulti_91311c650f2e_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
1425 5.2459767684732395 -0.561245 -18.5151 4 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 39.3 Open pose
1421 5.7508468213297865 -0.490878 -14.4115 2 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 37.9 Open pose
1423 6.146939219702825 -0.560157 -16.5874 4 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 38.9 Open pose
1424 6.708181286850696 -0.644479 -18.0173 5 13 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 40.3 Open pose
1422 7.27873098229286 -0.645818 -18.9819 4 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.1 Open pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
2865 5.313327629501484 -0.668863 -22.2349 2 16 10 0.83 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 23.9 Open pose
2867 9.33987475598418 -0.705846 -22.6029 3 13 7 0.58 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 20.2 Open pose
2864 9.553753059069011 -0.632958 -20.3786 4 15 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 26.9 Open pose
2866 12.15228686086157 -0.669659 -20.6416 3 13 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 30.6 Open pose
T12 — T12 2 poses · report dockmulti_91311c650f2e_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
685 5.832633939451197 -0.850774 -27.0723 5 16 15 0.94 0.17 0.20 0.40 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 27.4 Open pose
686 8.23829768854962 -0.771448 -23.1988 4 17 15 0.94 0.17 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.4 Open pose

Heterocycles & Functional Groups

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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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⚗ AI Structural Analysis

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