FAIRMol

OHD_TC2_13

ID 2532

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: c1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2

Formula: C40H59N12+5 | MW: 707.996

LogP: -3.379700000000015 | TPSA: 149.74

HBA/HBD: 7/7 | RotB: 10

InChIKey: RTOHEVHSFTYVGQ-UHFFFAOYSA-S

Recognized patterns

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

Bio motif

H-bond acceptor N ×5 H-bond donor ×7 Gatekeeper aromatic Ionizable base ×2 P-gp efflux flag

Functional group

Secondary amine ×2 Tertiary amine

Ring system

Benzene Pyridine ×4 Quinoline ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.516264-
DOCK_BASE_INTER_RANK-0.569218-
DOCK_BASE_INTER_RANK-0.463821-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK9.777121-
DOCK_FINAL_RANK10.500074-
DOCK_FINAL_RANK14.945059-
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:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:MET981-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:SER1331-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA1681-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASN2231-
DOCK_IFP::C:ASN2541-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLU2711-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE1691-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PRO1671-
DOCK_IFP::C:PRO2551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.643344-
DOCK_MAX_CLASH_OVERLAP0.642906-
DOCK_MAX_CLASH_OVERLAP0.655039-
DOCK_POSE_COUNT11-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.729563-
DOCK_PRE_RANK4.725150-
DOCK_PRE_RANK7.188295-
DOCK_PRIMARY_POSE_ID28448-
DOCK_PRIMARY_POSE_ID44966-
DOCK_PRIMARY_POSE_ID50286-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG337;A:ARG342;A:ASP243;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LEU350;A:LEU372;A:PRO340;A:PRO344;A:PRO373;A:TYR370;A:TYR371-
DOCK_RESIDUE_CONTACTSC:ALA168;C:ARG222;C:ARG228;C:ARG287;C:ASN223;C:ASN254;C:GLN165;C:GLU271;C:GLY286;C:ILE169;C:ILE285;C:MET333;C:NDP800;C:PRO167;C:PRO255-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;A:ILE101;A:MET98;A:SER133;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CC[NH2+]C2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCORE-23.573900-
DOCK_SCORE-22.725000-
DOCK_SCORE-7.813970-
DOCK_SCORE_INTER-26.845700-
DOCK_SCORE_INTER-29.599300-
DOCK_SCORE_INTER-24.118700-
DOCK_SCORE_INTER_KCAL-6.411988-
DOCK_SCORE_INTER_KCAL-7.069674-
DOCK_SCORE_INTER_KCAL-5.760655-
DOCK_SCORE_INTER_NORM-0.516264-
DOCK_SCORE_INTER_NORM-0.569218-
DOCK_SCORE_INTER_NORM-0.463821-
DOCK_SCORE_INTRA3.271880-
DOCK_SCORE_INTRA6.874320-
DOCK_SCORE_INTRA16.304700-
DOCK_SCORE_INTRA_KCAL0.781475-
DOCK_SCORE_INTRA_KCAL1.641904-
DOCK_SCORE_INTRA_KCAL3.894312-
DOCK_SCORE_INTRA_NORM0.062921-
DOCK_SCORE_INTRA_NORM0.132198-
DOCK_SCORE_INTRA_NORM0.313553-
DOCK_SCORE_KCAL-5.630532-
DOCK_SCORE_KCAL-5.427775-
DOCK_SCORE_KCAL-1.866335-
DOCK_SCORE_NORM-0.453344-
DOCK_SCORE_NORM-0.437020-
DOCK_SCORE_NORM-0.150269-
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_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_LOGP-3.379700-
DOCK_SOURCE_LOGP-2.988800-
DOCK_SOURCE_LOGP-3.379700-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA149.740000-
DOCK_SOURCE_TPSA153.120000-
DOCK_SOURCE_TPSA149.740000-
DOCK_STRAIN_DELTA96.125968-
DOCK_STRAIN_DELTA108.248733-
DOCK_STRAIN_DELTA141.279401-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS707.49582198845Da
FORMULAC40H59N12+5-
HBA7-
HBD7-
LOGP-3.379700000000015-
MOL_WEIGHT707.996g/mol
QED_SCORE0.05922479006100739-
ROTATABLE_BONDS10-
TPSA149.74A^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
T14 T14 dockmulti_91311c650f2e_T14 11
native pose available
 8.487579300918288 -16.6966 12 0.80 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 2
native pose available
 10.500074179320574 -22.725 11 0.41 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 1
native pose available
 14.945059349230139 -7.81397 13 0.93 - Best pose
T14 — T14 11 poses · report dockmulti_91311c650f2e_T14
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
429 8.487579300918288 -0.401153 -16.6966 1 20 12 0.80 0.17 0.20 0.20 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 63.7 Open pose
427 9.777121341482538 -0.516264 -23.5739 7 16 9 0.60 0.00 0.00 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 96.1 Open pose
424 10.001080628963482 -0.454972 -21.382 2 22 11 0.73 0.17 0.20 0.20 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 80.1 Open pose
428 10.245337669164346 -0.420792 -15.2087 2 19 14 0.93 0.17 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 105.6 Open pose
425 10.658268433891735 -0.402571 -11.2174 4 21 13 0.87 0.33 0.40 0.40 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 106.9 Open pose
431 11.502113429607906 -0.525593 -22.489 4 24 10 0.67 0.33 0.40 0.40 - no geometry warning; 17 clashes; 12 protein contact clashes; high strain Δ 92.5 Open pose
426 12.3744919617007 -0.376155 -13.8445 4 20 13 0.87 0.33 0.40 0.40 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 125.6 Open pose
430 12.471684422975562 -0.389331 -14.5873 2 20 14 0.93 0.33 0.40 0.40 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 131.7 Open pose
432 11.834926933743233 -0.443533 -20.2368 5 22 13 0.87 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 94.1 Open pose
423 13.97737735233013 -0.591624 -28.878 3 22 11 0.73 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 89.3 Open pose
422 14.825883163629022 -0.567225 -22.0001 4 21 12 0.80 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 116.2 Open pose
T19 — T19 2 poses · report dockmulti_91311c650f2e_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
233 10.500074179320574 -0.569218 -22.725 7 15 11 0.41 0.17 0.60 0.50 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 108.2 Open pose
234 11.523630169198924 -0.613897 -22.6904 7 15 11 0.41 0.08 0.60 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 98.4 Open pose
T21 — T21 1 poses · report dockmulti_91311c650f2e_T21
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
430 14.945059349230139 -0.463821 -7.81397 8 19 13 0.93 0.17 0.11 0.12 - no geometry warning; 21 clashes; 11 protein contact clashes; high raw intra; high strain Δ 141.3 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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