FAIRMol

OSA_Lib_50

ID 3354

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CN1CC[NH+](CC(=O)N[C@H]2C[C@@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2 | MW: 502.7470000000002

LogP: 1.490400000000004 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: RDNNQBIJCSTXLF-PTPGRJQPSA-P

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane ×3 Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.445225-
DOCK_BASE_INTER_RANK-0.406499-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.224049-
DOCK_FINAL_RANK4.239493-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.712235-
DOCK_MAX_CLASH_OVERLAP0.712236-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.956521-
DOCK_PRE_RANK3.095456-
DOCK_PRIMARY_POSE_ID47820-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-17.155600-
DOCK_SCORE-15.158700-
DOCK_SCORE_INTER-16.473300-
DOCK_SCORE_INTER-15.040500-
DOCK_SCORE_INTER_KCAL-3.934582-
DOCK_SCORE_INTER_KCAL-3.592363-
DOCK_SCORE_INTER_NORM-0.445225-
DOCK_SCORE_INTER_NORM-0.406499-
DOCK_SCORE_INTRA-0.682270-
DOCK_SCORE_INTRA-0.118206-
DOCK_SCORE_INTRA_KCAL-0.162957-
DOCK_SCORE_INTRA_KCAL-0.028233-
DOCK_SCORE_INTRA_NORM-0.018440-
DOCK_SCORE_INTRA_NORM-0.003195-
DOCK_SCORE_KCAL-4.097546-
DOCK_SCORE_KCAL-3.620595-
DOCK_SCORE_NORM-0.463665-
DOCK_SCORE_NORM-0.409694-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_NAMEOSA_Lib_50-
DOCK_SOURCE_NAMEOSA_Lib_51-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA33.125476-
DOCK_STRAIN_DELTA31.067287-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
DOCK_TARGETT20-
EXACT_MASS502.36606493218Da
FORMULAC32H46N4O+2-
HBA2-
HBD3-
LOGP1.490400000000004-
MOL_WEIGHT502.7470000000002g/mol
QED_SCORE0.5604536540451696-
ROTATABLE_BONDS6-
TPSA41.22A^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 32
native pose available
 4.224049193668142 -17.1556 7 0.88 - Best pose
T20 — T20 32 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
839 4.224049193668142 -0.445225 -17.1556 3 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 33.1 Open pose
855 4.239493372500119 -0.406499 -15.1587 3 14 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 31.1 Open pose
840 4.4174732102411145 -0.506443 -18.802 4 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 17 clashes; 1 protein contact clash; high strain Δ 30.6 Open pose
861 5.105100248399777 -0.497504 -17.6899 2 10 8 1.00 0.00 0.00 0.00 - no geometry warning; 19 clashes; 1 protein contact clash; high strain Δ 36.1 Open pose
844 5.320724552236857 -0.531199 -22.1063 2 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 38.5 Open pose
848 6.220551030580767 -0.379296 -13.5169 2 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 57.7 Open pose
836 53.168114456687654 -0.428397 -17.9716 4 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 33.7 Open pose
853 53.547993800086076 -0.487375 -21.9905 4 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 31.2 Open pose
837 53.81610052129603 -0.401489 -17.2221 2 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein contact clashes Open pose
864 53.88451151204949 -0.351073 -12.8454 4 11 5 0.62 1.00 1.00 1.00 - no geometry warning; 15 clashes; 3 protein contact clashes Open pose
845 54.01675887188451 -0.354209 -12.4057 2 14 8 1.00 0.50 1.00 1.00 - no geometry warning; 15 clashes; 3 protein contact clashes Open pose
842 54.026134283903964 -0.422564 -17.6932 3 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 18 clashes; 3 protein contact clashes Open pose
833 54.03271579805407 -0.38413 -15.3357 3 12 6 0.75 1.00 1.00 1.00 - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
841 54.38983714340777 -0.441356 -17.0871 2 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
859 54.46867338020215 -0.363872 -15.2279 2 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
851 54.472391517865134 -0.510553 -20.2381 3 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
849 54.49384927908396 -0.405047 -17.7662 3 11 5 0.62 0.50 1.00 1.00 - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
856 54.53189608002172 -0.384945 -14.8558 3 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
860 54.58541807044965 -0.407514 -18.9149 3 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
857 54.77140751271413 -0.408272 -12.7636 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 18 clashes; 4 protein contact clashes Open pose
846 55.19113320556329 -0.511143 -20.1028 2 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes Open pose
854 55.3365761843951 -0.46482 -16.6831 4 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
852 55.90903745422685 -0.528325 -20.2641 4 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
838 55.938218682143294 -0.464515 -18.3067 3 12 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
862 55.963329311098114 -0.431055 -18.1251 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
858 56.10592489474212 -0.419576 -18.4977 2 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
843 56.10811872673734 -0.375245 -12.6683 1 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
835 56.128782956470594 -0.460249 -17.6606 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
847 56.178094394275305 -0.356674 -12.7648 3 9 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
863 56.550053290985076 -0.365085 -13.3537 4 8 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
834 56.98745572465214 -0.433738 -14.412 1 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
850 57.2830030586454 -0.419669 -13.7706 1 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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