FAIRMol

OHD_TB2022_42

ID 1292

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: COc1ccccc1NCc1ccc2nc(N)nc(N)c2c1

Formula: C16H17N5O | MW: 295.346

LogP: 2.4149000000000003 | TPSA: 99.08

HBA/HBD: 6/3 | RotB: 4

InChIKey: WJQQSKNNKUFGKN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×3

Functional group

Primary amine ×2 Secondary amine Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.604980-
DOCK_BASE_INTER_RANK-1.218580-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK1.389914-
DOCK_FINAL_RANK3.297260-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.671082-
DOCK_MAX_CLASH_OVERLAP0.671048-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK1.296243-
DOCK_PRE_RANK3.098323-
DOCK_PRIMARY_POSE_ID10664-
DOCK_PRIMARY_POSE_ID15409-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_SCAFFOLDc1ccc(NCc2ccc3ncncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3ncncc3c2)cc1-
DOCK_SCORE-34.732400-
DOCK_SCORE-23.815600-
DOCK_SCORE_INTER-35.309500-
DOCK_SCORE_INTER-26.808700-
DOCK_SCORE_INTER_KCAL-8.433533-
DOCK_SCORE_INTER_KCAL-6.403151-
DOCK_SCORE_INTER_NORM-1.604980-
DOCK_SCORE_INTER_NORM-1.218580-
DOCK_SCORE_INTRA0.577085-
DOCK_SCORE_INTRA2.993020-
DOCK_SCORE_INTRA_KCAL0.137834-
DOCK_SCORE_INTRA_KCAL0.714871-
DOCK_SCORE_INTRA_NORM0.026231-
DOCK_SCORE_INTRA_NORM0.136046-
DOCK_SCORE_KCAL-8.295695-
DOCK_SCORE_KCAL-5.688261-
DOCK_SCORE_NORM-1.578750-
DOCK_SCORE_NORM-1.082530-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC16H17N5O-
DOCK_SOURCE_FORMULAC16H17N5O-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP2.414900-
DOCK_SOURCE_LOGP2.414900-
DOCK_SOURCE_MW295.346000-
DOCK_SOURCE_MW295.346000-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA99.080000-
DOCK_STRAIN_DELTA13.561176-
DOCK_STRAIN_DELTA15.315612-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT09-
EXACT_MASS295.14331016400007Da
FORMULAC16H17N5O-
HBA6-
HBD3-
LOGP2.4149000000000003-
MOL_WEIGHT295.346g/mol
QED_SCORE0.6833217770911396-
ROTATABLE_BONDS4-
TPSA99.08A^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
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 1.3899135664206939 -34.7324 15 0.79 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 3.297259557544286 -23.8156 18 0.86 - Best pose
T07 — T07 3 poses · report dockmulti_91311c650f2e_T07
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
226 1.3899135664206939 -1.60498 -34.7324 5 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 13.6 Open pose
227 1.9296242818005778 -1.68727 -35.6949 6 17 15 0.79 0.67 0.60 0.60 - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 17.0 Open pose
225 3.0586682437228543 -1.65989 -35.3489 7 15 15 0.79 0.67 0.60 0.60 - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 16.6 Open pose
T09 — T09 3 poses · report dockmulti_91311c650f2e_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
212 3.297259557544286 -1.21858 -23.8156 10 19 18 0.86 0.57 0.67 0.67 - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.3 Open pose
213 3.609343841340792 -1.07868 -24.7031 5 18 18 0.86 0.57 0.67 0.67 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 17.5 Open pose
211 4.473660946442365 -1.22498 -25.2812 10 19 18 0.86 0.57 0.67 0.67 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.0 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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